N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H27ClFN7O3 — CID 163874753

IUPACN-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(F)Oc1ccc(Cl)cc1-c1nn(C/C=C/CN2CCOCC2)cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C26H27ClFN7O3/c1-18(28)38-23-6-5-19(27)15-20(23)24-22(31-26(36)21-16-30-35-10-4-7-29-25(21)35)17-34(32-24)9-3-2-8-33-11-13-37-14-12-33/h2-7,10,15-18H,8-9,11-14H2,1H3,(H,31,36)/b3-2+
InChIKeyPNXBBYZOIJHBHZ-NSCUHMNNSA-N
MW540.00 g/mol
LogP4.08
Rot. Bonds9

About N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 163874753) has the molecular formula C26H27ClFN7O3 and a molecular weight of 540.00 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID163874753
Molecular FormulaC26H27ClFN7O3
Molecular Weight540.00 g/mol
Exact Mass539.18
IUPAC NameN-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(F)Oc1ccc(Cl)cc1-c1nn(C/C=C/CN2CCOCC2)cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C26H27ClFN7O3/c1-18(28)38-23-6-5-19(27)15-20(23)24-22(31-26(36)21-16-30-35-10-4-7-29-25(21)35)17-34(32-24)9-3-2-8-33-11-13-37-14-12-33/h2-7,10,15-18H,8-9,11-14H2,1H3,(H,31,36)/b3-2+
InChIKeyPNXBBYZOIJHBHZ-NSCUHMNNSA-N
XLogP4.08
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.00
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(3-(5-Chloro-2-(difluoromethoxy)phenyl)-1-(2-(4-((2-cyanoethyl)(methyl)amino)piperidin-1-yl)-2-oxoethyl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522534
N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49856845
N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66847152
4-(Azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid {2-[2-(2-fluoro-ethoxy)-phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666030
N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522410
4-(azetidine-1-carbonyl)-N-[2-[2-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 165414845
N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284442
1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203720
N-(4-(5-chloro-2-methoxyphenyl)-2-methylthiazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49836036
N-(3-(5-chloro-2-cyclopropoxyphenyl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49857621
N-(3-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66850618
N-[5-(5-chloro-2-ethoxyphenyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496681

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 163874753) is N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(F)Oc1ccc(Cl)cc1-c1nn(C/C=C/CN2CCOCC2)cc1NC(=O)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PNXBBYZOIJHBHZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H27ClFN7O3/c1-18(28)38-23-6-5-19(27)15-20(23)24-22(31-26(36)21-16-30-35-10-4-7-29-25(21)35)17-34(32-24)9-3-2-8-33-11-13-37-14-12-33/h2-7,10,15-18H,8-9,11-14H2,1H3,(H,31,36)/b3-2+.
What are the key properties of N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 540.00 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 163874753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).