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

C16H15Cl2N5O2 — CID 90343732

IUPAC1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H15Cl2N5O2/c17-12-2-1-10(5-13(12)18)21-16-11(15(20)24)7-23(22-16)14-8-25-4-3-9(14)6-19/h1-2,5,7,9,14H,3-4,8H2,(H2,20,24)(H,21,22)/t9-,14+/m0/s1
InChIKeyJIDPOMLEFGYTEC-LKFCYVNXSA-N
MW380.24 g/mol
LogP3.13
Rot. Bonds4

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

1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide (PubChem CID 90343732) has the molecular formula C16H15Cl2N5O2 and a molecular weight of 380.24 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide
PubChem CID90343732
Molecular FormulaC16H15Cl2N5O2
Molecular Weight380.24 g/mol
Exact Mass379.06
IUPAC Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H15Cl2N5O2/c17-12-2-1-10(5-13(12)18)21-16-11(15(20)24)7-23(22-16)14-8-25-4-3-9(14)6-19/h1-2,5,7,9,14H,3-4,8H2,(H2,20,24)(H,21,22)/t9-,14+/m0/s1
InChIKeyJIDPOMLEFGYTEC-LKFCYVNXSA-N
XLogP3.13
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide (CID 90343732) is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide is N#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide?
The InChIKey is JIDPOMLEFGYTEC-LKFCYVNXSA-N. The full InChI is InChI=1S/C16H15Cl2N5O2/c17-12-2-1-10(5-13(12)18)21-16-11(15(20)24)7-23(22-16)14-8-25-4-3-9(14)6-19/h1-2,5,7,9,14H,3-4,8H2,(H2,20,24)(H,21,22)/t9-,14+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide has a molecular weight of 380.24 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90343732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).