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

C23H24F2N6OS — CID 136737169

IUPAC1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)F)c(C)c1
InChIInChI=1S/C23H24F2N6OS/c1-13-8-9-17(14(2)10-13)28-23(33)30-29-22(32)16-12-26-31-19(20(24)25)11-18(27-21(16)31)15-6-4-3-5-7-15/h3-10,12,18-20,27H,11H2,1-2H3,(H,29,32)(H2,28,30,33)/t18-,19+/m1/s1
InChIKeyAHBFWOOPNFHTJD-MOPGFXCFSA-N
MW470.55 g/mol
LogP4.49
Rot. Bonds4

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

1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 136737169) has the molecular formula C23H24F2N6OS and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea
PubChem CID136737169
Molecular FormulaC23H24F2N6OS
Molecular Weight470.55 g/mol
Exact Mass470.17
IUPAC Name1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)F)c(C)c1
InChIInChI=1S/C23H24F2N6OS/c1-13-8-9-17(14(2)10-13)28-23(33)30-29-22(32)16-12-26-31-19(20(24)25)11-18(27-21(16)31)15-6-4-3-5-7-15/h3-10,12,18-20,27H,11H2,1-2H3,(H,29,32)(H2,28,30,33)/t18-,19+/m1/s1
InChIKeyAHBFWOOPNFHTJD-MOPGFXCFSA-N
XLogP4.49
TPSA83.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.49
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'}

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Related Compounds

1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea
CID 135568028
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-(2-methoxyphenyl)thiourea
CID 4866955
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
1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 135568116
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
N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145609
(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
[(5R,7R)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 1151914
3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 136737045

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 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) is 1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)F)c(C)c1.
What is the InChIKey of 1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is AHBFWOOPNFHTJD-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H24F2N6OS/c1-13-8-9-17(14(2)10-13)28-23(33)30-29-22(32)16-12-26-31-19(20(24)25)11-18(27-21(16)31)15-6-4-3-5-7-15/h3-10,12,18-20,27H,11H2,1-2H3,(H,29,32)(H2,28,30,33)/t18-,19+/m1/s1.
What are the key properties of 1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea?
1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 470.55 g/mol, XLogP of 4.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 136737169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).