N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H15ClN8O3 — CID 88710033

IUPACN-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1-c1nn(CC(=O)NC#N)cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C20H15ClN8O3/c1-32-16-4-3-12(21)7-13(16)18-15(9-28(27-18)10-17(30)24-11-22)26-20(31)14-8-25-29-6-2-5-23-19(14)29/h2-9H,10H2,1H3,(H,24,30)(H,26,31)
InChIKeyKQBUXZCFZFXADT-UHFFFAOYSA-N
MW450.85 g/mol
LogP2.10
Rot. Bonds6

About N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 88710033) has the molecular formula C20H15ClN8O3 and a molecular weight of 450.85 g/mol. Its IUPAC name is N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID88710033
Molecular FormulaC20H15ClN8O3
Molecular Weight450.85 g/mol
Exact Mass450.10
IUPAC NameN-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1-c1nn(CC(=O)NC#N)cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C20H15ClN8O3/c1-32-16-4-3-12(21)7-13(16)18-15(9-28(27-18)10-17(30)24-11-22)26-20(31)14-8-25-29-6-2-5-23-19(14)29/h2-9H,10H2,1H3,(H,24,30)(H,26,31)
InChIKeyKQBUXZCFZFXADT-UHFFFAOYSA-N
XLogP2.10
TPSA139.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

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CID 66879664
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CID 70496991
N-[3-(5-chloro-2-methoxyphenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70495636
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-methoxyphenyl)-1-[2-[methyl(pentan-3-yl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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CID 70497374
N-[3-(5-cyano-2-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496975
N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-2,3-dihydroxy-3-methylbutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70495965
N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclopropanecarbonylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497231
N-[3-(5-chloro-2-methoxyphenyl)-1-[(5-oxopyrrolidin-2-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496643
N-[1-(1-amino-1-oxopropan-2-yl)-3-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496673
N-[3-(5-cyano-2-methoxyphenyl)-1-[2-(cyclobutylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497171

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 88710033) is N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(Cl)cc1-c1nn(CC(=O)NC#N)cc1NC(=O)c1cnn2cccnc12.
What is the InChIKey of N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KQBUXZCFZFXADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN8O3/c1-32-16-4-3-12(21)7-13(16)18-15(9-28(27-18)10-17(30)24-11-22)26-20(31)14-8-25-29-6-2-5-23-19(14)29/h2-9H,10H2,1H3,(H,24,30)(H,26,31).
What are the key properties of N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 450.85 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 88710033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).