N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H16Cl2F2N6O2 — CID 154320747

IUPACN-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC=CCCl)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C21H16Cl2F2N6O2/c22-6-1-2-8-30-12-16(28-20(32)15-11-27-31-9-3-7-26-19(15)31)18(29-30)14-10-13(23)4-5-17(14)33-21(24)25/h1-5,7,9-12,21H,6,8H2,(H,28,32)
InChIKeyNQABGVXRJCXRDZ-UHFFFAOYSA-N
MW493.30 g/mol
LogP4.89
Rot. Bonds8

About N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 154320747) has the molecular formula C21H16Cl2F2N6O2 and a molecular weight of 493.30 g/mol. Its IUPAC name is N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID154320747
Molecular FormulaC21H16Cl2F2N6O2
Molecular Weight493.30 g/mol
Exact Mass492.07
IUPAC NameN-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC=CCCl)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C21H16Cl2F2N6O2/c22-6-1-2-8-30-12-16(28-20(32)15-11-27-31-9-3-7-26-19(15)31)18(29-30)14-10-13(23)4-5-17(14)33-21(24)25/h1-5,7,9-12,21H,6,8H2,(H,28,32)
InChIKeyNQABGVXRJCXRDZ-UHFFFAOYSA-N
XLogP4.89
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.30
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522409
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(pyridin-4-ylmethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522532
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522721
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522724
N-[1-[2-(4-aminopiperidin-1-yl)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522497
N-[3-(5-chloro-2-methoxyphenyl)-1-(2-oxoethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154961995
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123500795
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522419
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522420
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2,3,5-trioxocyclopentyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175197877
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410402
N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522739

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 154320747) is N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC=CCCl)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NQABGVXRJCXRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N6O2/c22-6-1-2-8-30-12-16(28-20(32)15-11-27-31-9-3-7-26-19(15)31)18(29-30)14-10-13(23)4-5-17(14)33-21(24)25/h1-5,7,9-12,21H,6,8H2,(H,28,32).
What are the key properties of N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 493.30 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorobut-2-enyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 154320747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).