1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea

C22H22F2N6OS — CID 135568028

IUPAC1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)F
InChIInChI=1S/C22H22F2N6OS/c1-13-7-5-6-10-16(13)27-22(32)29-28-21(31)15-12-25-30-18(19(23)24)11-17(26-20(15)30)14-8-3-2-4-9-14/h2-10,12,17-19,26H,11H2,1H3,(H,28,31)(H2,27,29,32)
InChIKeyQDNJCGDPNGFFNN-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.19
Rot. Bonds4

About 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea

1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea (PubChem CID 135568028) has the molecular formula C22H22F2N6OS and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea
PubChem CID135568028
Molecular FormulaC22H22F2N6OS
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)F
InChIInChI=1S/C22H22F2N6OS/c1-13-7-5-6-10-16(13)27-22(32)29-28-21(31)15-12-25-30-18(19(23)24)11-17(26-20(15)30)14-8-3-2-4-9-14/h2-10,12,17-19,26H,11H2,1H3,(H,28,31)(H2,27,29,32)
InChIKeyQDNJCGDPNGFFNN-UHFFFAOYSA-N
XLogP4.19
TPSA83.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea
CID 4866955
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
1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 135568116
1-[[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 136737266
7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145608
(5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1151976
(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
N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145609
3-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136737040
(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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea (CID 135568028) is 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NNC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)F.
What is the InChIKey of 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea?
The InChIKey is QDNJCGDPNGFFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6OS/c1-13-7-5-6-10-16(13)27-22(32)29-28-21(31)15-12-25-30-18(19(23)24)11-17(26-20(15)30)14-8-3-2-4-9-14/h2-10,12,17-19,26H,11H2,1H3,(H,28,31)(H2,27,29,32).
What are the key properties of 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea?
1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea has a molecular weight of 456.52 g/mol, XLogP of 4.19, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 135568028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).