N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H16Br2ClFN8O — CID 19468501

IUPACN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4nn(Cc5c(F)cccc5Cl)cc4Br)nn23)n1
InChIInChI=1S/C22H16Br2ClFN8O/c1-2-32-10-13(23)20(30-32)18-6-7-27-19-8-17(29-34(18)19)22(35)28-21-14(24)11-33(31-21)9-12-15(25)4-3-5-16(12)26/h3-8,10-11H,2,9H2,1H3,(H,28,31,35)
InChIKeyWZHAIXXXXSKOSA-UHFFFAOYSA-N
MW622.68 g/mol
LogP5.43
Rot. Bonds6

About N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19468501) has the molecular formula C22H16Br2ClFN8O and a molecular weight of 622.68 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19468501
Molecular FormulaC22H16Br2ClFN8O
Molecular Weight622.68 g/mol
Exact Mass619.95
IUPAC NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4nn(Cc5c(F)cccc5Cl)cc4Br)nn23)n1
InChIInChI=1S/C22H16Br2ClFN8O/c1-2-32-10-13(23)20(30-32)18-6-7-27-19-8-17(29-34(18)19)22(35)28-21-14(24)11-33(31-21)9-12-15(25)4-3-5-16(12)26/h3-8,10-11H,2,9H2,1H3,(H,28,31,35)
InChIKeyWZHAIXXXXSKOSA-UHFFFAOYSA-N
XLogP5.43
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468444
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468548
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468518
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468440
7-(4-bromo-1-ethylpyrazol-3-yl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468626
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468554
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468476
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468542
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468479
7-(4-bromo-1-ethylpyrazol-3-yl)-N-hexylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468377
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468432
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468573

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19468501) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4nn(Cc5c(F)cccc5Cl)cc4Br)nn23)n1.
What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WZHAIXXXXSKOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2ClFN8O/c1-2-32-10-13(23)20(30-32)18-6-7-27-19-8-17(29-34(18)19)22(35)28-21-14(24)11-33(31-21)9-12-15(25)4-3-5-16(12)26/h3-8,10-11H,2,9H2,1H3,(H,28,31,35).
What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 622.68 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19468501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).