N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H30F2N4O2 — CID 3145609

IUPACN-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1cnn2c1NC(c1ccc(C)cc1)CC2C(F)F
InChIInChI=1S/C26H30F2N4O2/c1-15-6-8-16(9-7-15)19-13-21(23(27)28)32-24(30-19)18(14-29-32)25(33)31-20-12-17(26(2,3)4)10-11-22(20)34-5/h6-12,14,19,21,23,30H,13H2,1-5H3,(H,31,33)
InChIKeyYJZGDVGPSYQXCM-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.11
Rot. Bonds5

About N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3145609) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3145609
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC NameN-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1cnn2c1NC(c1ccc(C)cc1)CC2C(F)F
InChIInChI=1S/C26H30F2N4O2/c1-15-6-8-16(9-7-15)19-13-21(23(27)28)32-24(30-19)18(14-29-32)25(33)31-20-12-17(26(2,3)4)10-11-22(20)34-5/h6-12,14,19,21,23,30H,13H2,1-5H3,(H,31,33)
InChIKeyYJZGDVGPSYQXCM-UHFFFAOYSA-N
XLogP6.11
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145608
(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
(5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1151976
1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea
CID 4866955
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853679
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853666
7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145599
1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea
CID 136737199
(5S,7R)-7-(difluoromethyl)-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 996820
[(5R,7R)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 1151914
1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea
CID 136737169
(5R,7R)-5-cyclopropyl-7-(difluoromethyl)-N-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136670487

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3145609) is N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn2c1NC(c1ccc(C)cc1)CC2C(F)F.
What is the InChIKey of N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YJZGDVGPSYQXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-15-6-8-16(9-7-15)19-13-21(23(27)28)32-24(30-19)18(14-29-32)25(33)31-20-12-17(26(2,3)4)10-11-22(20)34-5/h6-12,14,19,21,23,30H,13H2,1-5H3,(H,31,33).
What are the key properties of N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3145609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).