N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

C19H16N4O2 — CID 95301412

IUPACN-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESN#C[C@@H](NC(=O)c1ccn[nH]1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H16N4O2/c20-12-18(22-19(24)17-10-11-21-23-17)15-6-8-16(9-7-15)25-13-14-4-2-1-3-5-14/h1-11,18H,13H2,(H,21,23)(H,22,24)/t18-/m1/s1
InChIKeyMDSWVCQKSOQTPO-GOSISDBHSA-N
MW332.36 g/mol
LogP2.98
Rot. Bonds6

About N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 95301412) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID95301412
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC NameN-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESN#C[C@@H](NC(=O)c1ccn[nH]1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H16N4O2/c20-12-18(22-19(24)17-10-11-21-23-17)15-6-8-16(9-7-15)25-13-14-4-2-1-3-5-14/h1-11,18H,13H2,(H,21,23)(H,22,24)/t18-/m1/s1
InChIKeyMDSWVCQKSOQTPO-GOSISDBHSA-N
XLogP2.98
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide (CID 95301412) is N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide is N#C[C@@H](NC(=O)c1ccn[nH]1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is MDSWVCQKSOQTPO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16N4O2/c20-12-18(22-19(24)17-10-11-21-23-17)15-6-8-16(9-7-15)25-13-14-4-2-1-3-5-14/h1-11,18H,13H2,(H,21,23)(H,22,24)/t18-/m1/s1.
What are the key properties of N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-(4-phenylmethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 95301412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).