2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide

C23H30N6O — CID 170511777

IUPAC2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide
SMILESCC(C(N)=O)n1cc(-c2ccc(CN(C)Cc3n[nH]c4c3CCCCC4)cc2)cn1
InChIInChI=1S/C23H30N6O/c1-16(23(24)30)29-14-19(12-25-29)18-10-8-17(9-11-18)13-28(2)15-22-20-6-4-3-5-7-21(20)26-27-22/h8-12,14,16H,3-7,13,15H2,1-2H3,(H2,24,30)(H,26,27)
InChIKeyJTDUQPBFVINUOQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.22
Rot. Bonds7

About 2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide

2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide (PubChem CID 170511777) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide
PubChem CID170511777
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide
SMILESCC(C(N)=O)n1cc(-c2ccc(CN(C)Cc3n[nH]c4c3CCCCC4)cc2)cn1
InChIInChI=1S/C23H30N6O/c1-16(23(24)30)29-14-19(12-25-29)18-10-8-17(9-11-18)13-28(2)15-22-20-6-4-3-5-7-21(20)26-27-22/h8-12,14,16H,3-7,13,15H2,1-2H3,(H2,24,30)(H,26,27)
InChIKeyJTDUQPBFVINUOQ-UHFFFAOYSA-N
XLogP3.22
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide with MolForge

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Related Compounds

2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide
CID 50959443
2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid
CID 122557550
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine
CID 131917395
1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone
CID 77080279
(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butan-1-amine
CID 99957689
1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)-N-methyl-N-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 91828962
3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
CID 126439991
(2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid
CID 97207894
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-5-carboxamide
CID 154820699
N-methyl-2-(1-methylpyrrol-2-yl)-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
CID 77079827
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 50953300
4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide
CID 135090165

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide?
The IUPAC name of 2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide (CID 170511777) is 2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide.
What is the SMILES notation for 2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide?
The canonical SMILES for 2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide is CC(C(N)=O)n1cc(-c2ccc(CN(C)Cc3n[nH]c4c3CCCCC4)cc2)cn1.
What is the InChIKey of 2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide?
The InChIKey is JTDUQPBFVINUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-16(23(24)30)29-14-19(12-25-29)18-10-8-17(9-11-18)13-28(2)15-22-20-6-4-3-5-7-21(20)26-27-22/h8-12,14,16H,3-7,13,15H2,1-2H3,(H2,24,30)(H,26,27).
What are the key properties of 2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide?
2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide has a molecular weight of 406.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]phenyl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 170511777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).