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

C22H21ClF2N6O3 — CID 139421460

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(C2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F)C1=C2N=CC=CN2NC1
InChIInChI=1S/C22H21ClF2N6O3/c23-13-2-3-18(34-22(24)25)15(10-13)19-17(12-31(29-19)14-4-8-33-9-5-14)28-21(32)16-11-27-30-7-1-6-26-20(16)30/h1-3,6-7,10,12,14,22,27H,4-5,8-9,11H2,(H,28,32)
InChIKeyCCKKETLLDXFQOA-UHFFFAOYSA-N
MW490.90 g/mol
LogP3.72
Rot. Bonds6

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421460) has the molecular formula C22H21ClF2N6O3 and a molecular weight of 490.90 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID139421460
Molecular FormulaC22H21ClF2N6O3
Molecular Weight490.90 g/mol
Exact Mass490.13
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(C2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F)C1=C2N=CC=CN2NC1
InChIInChI=1S/C22H21ClF2N6O3/c23-13-2-3-18(34-22(24)25)15(10-13)19-17(12-31(29-19)14-4-8-33-9-5-14)28-21(32)16-11-27-30-7-1-6-26-20(16)30/h1-3,6-7,10,12,14,22,27H,4-5,8-9,11H2,(H,28,32)
InChIKeyCCKKETLLDXFQOA-UHFFFAOYSA-N
XLogP3.72
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
CID 137158490
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide
CID 88849903
N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide
CID 88849908
(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285616
1-(3-Aminocyclobutyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-amine
CID 118522326
2-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 118522498
2-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 118522602
2-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 118522729
3-[[1-[2-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile
CID 118522755
3-[5-Chloro-2-(difluoromethoxy)phenyl]-1-piperidin-4-ylpyrazol-4-amine
CID 118522788
2-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 118522791
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone
CID 118522849

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421460) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(C2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F)C1=C2N=CC=CN2NC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CCKKETLLDXFQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N6O3/c23-13-2-3-18(34-22(24)25)15(10-13)19-17(12-31(29-19)14-4-8-33-9-5-14)28-21(32)16-11-27-30-7-1-6-26-20(16)30/h1-3,6-7,10,12,14,22,27H,4-5,8-9,11H2,(H,28,32).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 490.90 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(oxan-4-yl)pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).