4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide

C17H20ClN3O3 — CID 91768638

IUPAC4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N[C@@H]2COCC[C@@H]2OCc2ccccc2)c1Cl
InChIInChI=1S/C17H20ClN3O3/c1-11-15(18)16(21-20-11)17(22)19-13-10-23-8-7-14(13)24-9-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,19,22)(H,20,21)/t13-,14+/m1/s1
InChIKeyJVWQZYDZNVDYDP-KGLIPLIRSA-N
MW349.82 g/mol
LogP2.48
Rot. Bonds5

About 4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide

4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 91768638) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID91768638
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N[C@@H]2COCC[C@@H]2OCc2ccccc2)c1Cl
InChIInChI=1S/C17H20ClN3O3/c1-11-15(18)16(21-20-11)17(22)19-13-10-23-8-7-14(13)24-9-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,19,22)(H,20,21)/t13-,14+/m1/s1
InChIKeyJVWQZYDZNVDYDP-KGLIPLIRSA-N
XLogP2.48
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide (CID 91768638) is 4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)N[C@@H]2COCC[C@@H]2OCc2ccccc2)c1Cl.
What is the InChIKey of 4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is JVWQZYDZNVDYDP-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11-15(18)16(21-20-11)17(22)19-13-10-23-8-7-14(13)24-9-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,19,22)(H,20,21)/t13-,14+/m1/s1.
What are the key properties of 4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide?
4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 349.82 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91768638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).