N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide

C36H35N5O3 — CID 155520173

IUPACN-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide
SMILESCN(CCN(C)C(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1)C(=O)n1cc(C#N)cn1
InChIInChI=1S/C36H35N5O3/c1-39(21-22-40(2)36(42)41-25-30(23-37)24-38-41)35(31-13-17-33(18-14-31)43-26-28-9-5-3-6-10-28)32-15-19-34(20-16-32)44-27-29-11-7-4-8-12-29/h3-20,24-25,35H,21-22,26-27H2,1-2H3
InChIKeyOSMAFDPQOFGULO-UHFFFAOYSA-N
MW585.71 g/mol
LogP6.53
Rot. Bonds12

About N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide

N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide (PubChem CID 155520173) has the molecular formula C36H35N5O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide
PubChem CID155520173
Molecular FormulaC36H35N5O3
Molecular Weight585.71 g/mol
Exact Mass585.27
IUPAC NameN-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide
SMILESCN(CCN(C)C(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1)C(=O)n1cc(C#N)cn1
InChIInChI=1S/C36H35N5O3/c1-39(21-22-40(2)36(42)41-25-30(23-37)24-38-41)35(31-13-17-33(18-14-31)43-26-28-9-5-3-6-10-28)32-15-19-34(20-16-32)44-27-29-11-7-4-8-12-29/h3-20,24-25,35H,21-22,26-27H2,1-2H3
InChIKeyOSMAFDPQOFGULO-UHFFFAOYSA-N
XLogP6.53
TPSA83.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N-[(4-phenylmethoxyphenyl)methyl]pyrazole-1-carboxamide
CID 118709043
N-[1-(4-cyanophenyl)ethyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 55582792
2-hydroxy-2-(4-phenylmethoxyphenyl)acetonitrile
CID 15557528
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
N-[(R)-cyano-(4-phenylmethoxyphenyl)methyl]acetamide
CID 95306841
4-(4-phenylmethoxyphenyl)pentanenitrile
CID 83932950
3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile
CID 118954426
2-(4-phenylmethoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 15327372
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-phenylmethoxyphenyl)urea
CID 71857269
N,4-dimethyl-N-[2-[methyl-[(4-phenoxyphenyl)methyl]amino]ethyl]pyrazole-1-carboxamide
CID 155523974
3-hydroxy-3-(4-phenylmethoxyphenyl)propanamide
CID 110024303
N-hydroxy-2-methyl-N-[1-(4-phenylmethoxyphenyl)ethyl]propanamide
CID 14156768

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide?
The IUPAC name of N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide (CID 155520173) is N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide.
What is the SMILES notation for N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide?
The canonical SMILES for N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide is CN(CCN(C)C(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1)C(=O)n1cc(C#N)cn1.
What is the InChIKey of N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide?
The InChIKey is OSMAFDPQOFGULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O3/c1-39(21-22-40(2)36(42)41-25-30(23-37)24-38-41)35(31-13-17-33(18-14-31)43-26-28-9-5-3-6-10-28)32-15-19-34(20-16-32)44-27-29-11-7-4-8-12-29/h3-20,24-25,35H,21-22,26-27H2,1-2H3.
What are the key properties of N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide?
N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(4-phenylmethoxyphenyl)methyl-methylamino]ethyl]-4-cyano-N-methylpyrazole-1-carboxamide is sourced from PubChem (CID 155520173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).