(5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H23ClF2N6O — CID 135915794

IUPAC(5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn(-c2ccc(NC(=O)c3cnn4c3N[C@H](C3CC3)C[C@@H]4C(F)F)cc2)c(C)c1Cl
InChIInChI=1S/C22H23ClF2N6O/c1-11-19(23)12(2)30(29-11)15-7-5-14(6-8-15)27-22(32)16-10-26-31-18(20(24)25)9-17(13-3-4-13)28-21(16)31/h5-8,10,13,17-18,20,28H,3-4,9H2,1-2H3,(H,27,32)/t17-,18+/m0/s1
InChIKeyROSVRJLFWAXBAT-ZWKOTPCHSA-N
MW460.92 g/mol
LogP4.99
Rot. Bonds5

About (5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135915794) has the molecular formula C22H23ClF2N6O and a molecular weight of 460.92 g/mol. Its IUPAC name is (5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135915794
Molecular FormulaC22H23ClF2N6O
Molecular Weight460.92 g/mol
Exact Mass460.16
IUPAC Name(5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn(-c2ccc(NC(=O)c3cnn4c3N[C@H](C3CC3)C[C@@H]4C(F)F)cc2)c(C)c1Cl
InChIInChI=1S/C22H23ClF2N6O/c1-11-19(23)12(2)30(29-11)15-7-5-14(6-8-15)27-22(32)16-10-26-31-18(20(24)25)9-17(13-3-4-13)28-21(16)31/h5-8,10,13,17-18,20,28H,3-4,9H2,1-2H3,(H,27,32)/t17-,18+/m0/s1
InChIKeyROSVRJLFWAXBAT-ZWKOTPCHSA-N
XLogP4.99
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7R)-5-cyclopropyl-7-(difluoromethyl)-N-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136670487
(5R,7R)-5-cyclopropyl-7-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136670391
(5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1151976
(5R,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2195950
7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145599
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-cyanophenyl)benzamide
CID 26289954
4-chloro-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 35532568
7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145608
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-methylsulfonylphenyl)benzamide
CID 26239294
3-bromo-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]benzamide
CID 35760792
1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 35281421
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 32965127

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135915794) is (5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn(-c2ccc(NC(=O)c3cnn4c3N[C@H](C3CC3)C[C@@H]4C(F)F)cc2)c(C)c1Cl.
What is the InChIKey of (5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ROSVRJLFWAXBAT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H23ClF2N6O/c1-11-19(23)12(2)30(29-11)15-7-5-14(6-8-15)27-22(32)16-10-26-31-18(20(24)25)9-17(13-3-4-13)28-21(16)31/h5-8,10,13,17-18,20,28H,3-4,9H2,1-2H3,(H,27,32)/t17-,18+/m0/s1.
What are the key properties of (5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 460.92 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135915794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).