3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile

C30H39N9O — CID 123986017

IUPAC3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile
SMILESCNCCN(C)Cc1cn(-c2ccc(-c3[nH]ncc3CN(C)CCNC)c(OC)c2)nc1-c1cccc(C#N)c1
InChIInChI=1S/C30H39N9O/c1-32-11-13-37(3)19-24-18-34-35-30(24)27-10-9-26(16-28(27)40-5)39-21-25(20-38(4)14-12-33-2)29(36-39)23-8-6-7-22(15-23)17-31/h6-10,15-16,18,21,32-33H,11-14,19-20H2,1-5H3,(H,34,35)
InChIKeyPTXUYPYSEXYWMV-UHFFFAOYSA-N
MW541.70 g/mol
LogP3.11
Rot. Bonds14

About 3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile

3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile (PubChem CID 123986017) has the molecular formula C30H39N9O and a molecular weight of 541.70 g/mol. Its IUPAC name is 3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile
PubChem CID123986017
Molecular FormulaC30H39N9O
Molecular Weight541.70 g/mol
Exact Mass541.33
IUPAC Name3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile
SMILESCNCCN(C)Cc1cn(-c2ccc(-c3[nH]ncc3CN(C)CCNC)c(OC)c2)nc1-c1cccc(C#N)c1
InChIInChI=1S/C30H39N9O/c1-32-11-13-37(3)19-24-18-34-35-30(24)27-10-9-26(16-28(27)40-5)39-21-25(20-38(4)14-12-33-2)29(36-39)23-8-6-7-22(15-23)17-31/h6-10,15-16,18,21,32-33H,11-14,19-20H2,1-5H3,(H,34,35)
InChIKeyPTXUYPYSEXYWMV-UHFFFAOYSA-N
XLogP3.11
TPSA110.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile with MolForge

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Related Compounds

3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 86303224
N'-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303532
3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile;3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenol;4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenol;[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]methanol;N-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159162126
N'-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303839
N-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfonamide
CID 86302900
N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 86271990
N'-[[5-[4-(cyclopropylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 121342363
N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 85473275
N'-[[5-[4-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 85472895
N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162290999
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 146733715
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile (CID 123986017) is 3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile is CNCCN(C)Cc1cn(-c2ccc(-c3[nH]ncc3CN(C)CCNC)c(OC)c2)nc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile?
The InChIKey is PTXUYPYSEXYWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O/c1-32-11-13-37(3)19-24-18-34-35-30(24)27-10-9-26(16-28(27)40-5)39-21-25(20-38(4)14-12-33-2)29(36-39)23-8-6-7-22(15-23)17-31/h6-10,15-16,18,21,32-33H,11-14,19-20H2,1-5H3,(H,34,35).
What are the key properties of 3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile?
3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile has a molecular weight of 541.70 g/mol, XLogP of 3.11, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-methoxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 123986017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).