N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide

C17H14N4O2S — CID 96549378

IUPACN-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide
SMILESCOc1ccsc1C(=O)N[C@H](C#N)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H14N4O2S/c1-23-15-7-8-24-16(15)17(22)20-14(9-18)12-10-19-21(11-12)13-5-3-2-4-6-13/h2-8,10-11,14H,1H3,(H,20,22)/t14-/m1/s1
InChIKeyYSXWGHJMQRWNTG-CQSZACIVSA-N
MW338.39 g/mol
LogP2.94
Rot. Bonds5

About N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide

N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide (PubChem CID 96549378) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide
PubChem CID96549378
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC NameN-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide
SMILESCOc1ccsc1C(=O)N[C@H](C#N)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H14N4O2S/c1-23-15-7-8-24-16(15)17(22)20-14(9-18)12-10-19-21(11-12)13-5-3-2-4-6-13/h2-8,10-11,14H,1H3,(H,20,22)/t14-/m1/s1
InChIKeyYSXWGHJMQRWNTG-CQSZACIVSA-N
XLogP2.94
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide?
The IUPAC name of N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide (CID 96549378) is N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide is COc1ccsc1C(=O)N[C@H](C#N)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide?
The InChIKey is YSXWGHJMQRWNTG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-23-15-7-8-24-16(15)17(22)20-14(9-18)12-10-19-21(11-12)13-5-3-2-4-6-13/h2-8,10-11,14H,1H3,(H,20,22)/t14-/m1/s1.
What are the key properties of N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide?
N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-methoxythiophene-2-carboxamide is sourced from PubChem (CID 96549378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).