2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H18ClF2N5O2 — CID 136983743

IUPAC2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(F)c(F)c(Cl)c3)nn21
InChIInChI=1S/C22H18ClF2N5O2/c1-2-17(31)28-15-6-4-3-5-12(15)16-7-8-27-22-18(21(26)32)20(29-30(16)22)11-9-13(23)19(25)14(24)10-11/h2-6,9-10,16,27H,1,7-8H2,(H2,26,32)(H,28,31)
InChIKeyWNOFMBUXNGOMLR-UHFFFAOYSA-N
MW457.87 g/mol
LogP4.11
Rot. Bonds5

About 2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983743) has the molecular formula C22H18ClF2N5O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is 2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983743
Molecular FormulaC22H18ClF2N5O2
Molecular Weight457.87 g/mol
Exact Mass457.11
IUPAC Name2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(F)c(F)c(Cl)c3)nn21
InChIInChI=1S/C22H18ClF2N5O2/c1-2-17(31)28-15-6-4-3-5-12(15)16-7-8-27-22-18(21(26)32)20(29-30(16)22)11-9-13(23)19(25)14(24)10-11/h2-6,9-10,16,27H,1,7-8H2,(H2,26,32)(H,28,31)
InChIKeyWNOFMBUXNGOMLR-UHFFFAOYSA-N
XLogP4.11
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-Fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136226812
2-(4-Chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983718
7-[2-(Prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983736
2-(4-Methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983740
N-(2-{6-chloro-9-hydroxy-1-methyl-4-oxo-1H,4H,9H-pyrazolo[3,4-b]quinolin-3-yl}ethyl)acetamide
CID 23647228
1-(3-{6-chloro-9-hydroxy-1-methyl-4-oxo-1H,4H,9H-pyrazolo[3,4-b]quinolin-3-yl}propyl)-3-ethylurea
CID 23647229
2-(3-chloro-4-fluorophenyl)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)acetamide
CID 146014436
[7-(3-Chlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450037
[7-(3,5-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450099
[7-(3,4-Dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135528474
[7-(3,4-Dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135547981
2-(3-chlorophenyl)pyrazolo[1,5-a]quinazolin-5(4H)-one
CID 135939590

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983743) is 2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(F)c(F)c(Cl)c3)nn21.
What is the InChIKey of 2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WNOFMBUXNGOMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O2/c1-2-17(31)28-15-6-4-3-5-12(15)16-7-8-27-22-18(21(26)32)20(29-30(16)22)11-9-13(23)19(25)14(24)10-11/h2-6,9-10,16,27H,1,7-8H2,(H2,26,32)(H,28,31).
What are the key properties of 2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 457.87 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4,5-difluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).