5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C22H22N6O2 — CID 74222510

IUPAC5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESN#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)/t16-/m1/s1
InChIKeyHVZJCIZSFTWSMN-MRXNPFEDSA-N
MW402.46 g/mol
LogP3.14
Rot. Bonds5

About 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 74222510) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID74222510
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESN#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)/t16-/m1/s1
InChIKeyHVZJCIZSFTWSMN-MRXNPFEDSA-N
XLogP3.14
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 74222510) is 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is HVZJCIZSFTWSMN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)/t16-/m1/s1.
What are the key properties of 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 74222510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).