3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

C16H16ClN5O2 — CID 89471114

IUPAC3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H16ClN5O2/c17-11-1-3-12(4-2-11)20-16-13(15(19)23)8-22(21-16)14-9-24-6-5-10(14)7-18/h1-4,8,10,14H,5-6,9H2,(H2,19,23)(H,20,21)/t10-,14+/m1/s1
InChIKeyPMXSQTYWBDXQET-YGRLFVJLSA-N
MW345.79 g/mol
LogP2.48
Rot. Bonds4

About 3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (PubChem CID 89471114) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
PubChem CID89471114
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H16ClN5O2/c17-11-1-3-12(4-2-11)20-16-13(15(19)23)8-22(21-16)14-9-24-6-5-10(14)7-18/h1-4,8,10,14H,5-6,9H2,(H2,19,23)(H,20,21)/t10-,14+/m1/s1
InChIKeyPMXSQTYWBDXQET-YGRLFVJLSA-N
XLogP2.48
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (CID 89471114) is 3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is PMXSQTYWBDXQET-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c17-11-1-3-12(4-2-11)20-16-13(15(19)23)8-22(21-16)14-9-24-6-5-10(14)7-18/h1-4,8,10,14H,5-6,9H2,(H2,19,23)(H,20,21)/t10-,14+/m1/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 345.79 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).