(2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide

C25H25ClN4O3 — CID 135974922

IUPAC(2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide
SMILESO=C(Nc1ccc(C#Cc2cn(CCO)nc2-c2cc(Cl)ccc2O)cc1)[C@H]1CCCCN1
InChIInChI=1S/C25H25ClN4O3/c26-19-8-11-23(32)21(15-19)24-18(16-30(29-24)13-14-31)7-4-17-5-9-20(10-6-17)28-25(33)22-3-1-2-12-27-22/h5-6,8-11,15-16,22,27,31-32H,1-3,12-14H2,(H,28,33)/t22-/m1/s1
InChIKeySSFKQLAVZOCDOF-JOCHJYFZSA-N
MW464.95 g/mol
LogP3.38
Rot. Bonds5

About (2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide

(2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide (PubChem CID 135974922) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is (2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide
PubChem CID135974922
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name(2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide
SMILESO=C(Nc1ccc(C#Cc2cn(CCO)nc2-c2cc(Cl)ccc2O)cc1)[C@H]1CCCCN1
InChIInChI=1S/C25H25ClN4O3/c26-19-8-11-23(32)21(15-19)24-18(16-30(29-24)13-14-31)7-4-17-5-9-20(10-6-17)28-25(33)22-3-1-2-12-27-22/h5-6,8-11,15-16,22,27,31-32H,1-3,12-14H2,(H,28,33)/t22-/m1/s1
InChIKeySSFKQLAVZOCDOF-JOCHJYFZSA-N
XLogP3.38
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide
CID 135975008
(2R)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 7183288
N-(3,4-dichlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 42943662
benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
CID 135928493
(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
CID 143899800
4-(azepane-2-carbonylamino)-2-hydroxybenzoic acid
CID 64564014
(2R)-N-(3-chlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119671014
N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide
CID 64563599
5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid
CID 61157828
(2R)-N-(2-bromo-4-chlorophenyl)piperidine-2-carboxamide
CID 104914354
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide
CID 119310193

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide (CID 135974922) is (2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide is O=C(Nc1ccc(C#Cc2cn(CCO)nc2-c2cc(Cl)ccc2O)cc1)[C@H]1CCCCN1.
What is the InChIKey of (2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide?
The InChIKey is SSFKQLAVZOCDOF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c26-19-8-11-23(32)21(15-19)24-18(16-30(29-24)13-14-31)7-4-17-5-9-20(10-6-17)28-25(33)22-3-1-2-12-27-22/h5-6,8-11,15-16,22,27,31-32H,1-3,12-14H2,(H,28,33)/t22-/m1/s1.
What are the key properties of (2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide?
(2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide has a molecular weight of 464.95 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 135974922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).