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

C25H24ClF2N7O2 — CID 118522613

IUPACN-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1CCC(=CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C25H24ClF2N7O2/c26-16-4-7-21(37-25(27)28)18(12-16)22-20(14-34(33-22)11-8-15-2-5-17(29)6-3-15)32-24(36)19-13-31-35-10-1-9-30-23(19)35/h1,4,7-10,12-14,17,25H,2-3,5-6,11,29H2,(H,32,36)/b15-8-
InChIKeyVJEQZECVGBDCFM-NVNXTCNLSA-N
MW527.96 g/mol
LogP4.93
Rot. Bonds7

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

N-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522613) has the molecular formula C25H24ClF2N7O2 and a molecular weight of 527.96 g/mol. Its IUPAC name is N-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522613
Molecular FormulaC25H24ClF2N7O2
Molecular Weight527.96 g/mol
Exact Mass527.16
IUPAC NameN-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1CCC(=CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C25H24ClF2N7O2/c26-16-4-7-21(37-25(27)28)18(12-16)22-20(14-34(33-22)11-8-15-2-5-17(29)6-3-15)32-24(36)19-13-31-35-10-1-9-30-23(19)35/h1,4,7-10,12-14,17,25H,2-3,5-6,11,29H2,(H,32,36)/b15-8-
InChIKeyVJEQZECVGBDCFM-NVNXTCNLSA-N
XLogP4.93
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.96
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522613) is N-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1CCC(=CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VJEQZECVGBDCFM-NVNXTCNLSA-N. The full InChI is InChI=1S/C25H24ClF2N7O2/c26-16-4-7-21(37-25(27)28)18(12-16)22-20(14-34(33-22)11-8-15-2-5-17(29)6-3-15)32-24(36)19-13-31-35-10-1-9-30-23(19)35/h1,4,7-10,12-14,17,25H,2-3,5-6,11,29H2,(H,32,36)/b15-8-.
What are the key properties of N-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 527.96 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-aminocyclohexylidene)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).