N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide

C31H26ClN5O2 — CID 71815015

IUPACN-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide
SMILESCCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3ccc4ccccc4c3)c2)cc(Cl)c1O
InChIInChI=1S/C31H26ClN5O2/c1-3-29(38)35-28-14-20(13-27(32)30(28)39)18-34-31-26(17-33)19(2)36-37(31)25-10-6-9-23(16-25)24-12-11-21-7-4-5-8-22(21)15-24/h4-16,34,39H,3,18H2,1-2H3,(H,35,38)
InChIKeyBXUNAYBDHMUMJX-UHFFFAOYSA-N
MW536.04 g/mol
LogP7.19
Rot. Bonds7

About N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide

N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide (PubChem CID 71815015) has the molecular formula C31H26ClN5O2 and a molecular weight of 536.04 g/mol. Its IUPAC name is N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide.

Molecular Properties

Compound NameN-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide
PubChem CID71815015
Molecular FormulaC31H26ClN5O2
Molecular Weight536.04 g/mol
Exact Mass535.18
IUPAC NameN-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide
SMILESCCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3ccc4ccccc4c3)c2)cc(Cl)c1O
InChIInChI=1S/C31H26ClN5O2/c1-3-29(38)35-28-14-20(13-27(32)30(28)39)18-34-31-26(17-33)19(2)36-37(31)25-10-6-9-23(16-25)24-12-11-21-7-4-5-8-22(21)15-24/h4-16,34,39H,3,18H2,1-2H3,(H,35,38)
InChIKeyBXUNAYBDHMUMJX-UHFFFAOYSA-N
XLogP7.19
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.04
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide?
The IUPAC name of N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide (CID 71815015) is N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide.
What is the SMILES notation for N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide?
The canonical SMILES for N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide is CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(-c3ccc4ccccc4c3)c2)cc(Cl)c1O.
What is the InChIKey of N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide?
The InChIKey is BXUNAYBDHMUMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O2/c1-3-29(38)35-28-14-20(13-27(32)30(28)39)18-34-31-26(17-33)19(2)36-37(31)25-10-6-9-23(16-25)24-12-11-21-7-4-5-8-22(21)15-24/h4-16,34,39H,3,18H2,1-2H3,(H,35,38).
What are the key properties of N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide?
N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide has a molecular weight of 536.04 g/mol, XLogP of 7.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[[[4-cyano-3-methyl-1-(3-naphthalen-2-ylphenyl)pyrazol-5-yl]amino]methyl]-2-hydroxyphenyl]propanamide is sourced from PubChem (CID 71815015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).