1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C23H19F2N5OS — CID 55776144

IUPAC1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)cc1
InChIInChI=1S/C23H19F2N5OS/c1-29-12-11-26-23(29)32-16-8-5-14(6-9-16)27-22(31)21-17-3-2-4-20(17)30(28-21)15-7-10-18(24)19(25)13-15/h5-13H,2-4H2,1H3,(H,27,31)
InChIKeyYXUQEOJQHMUXJS-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.78
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 55776144) has the molecular formula C23H19F2N5OS and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
PubChem CID55776144
Molecular FormulaC23H19F2N5OS
Molecular Weight451.50 g/mol
Exact Mass451.13
IUPAC Name1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)cc1
InChIInChI=1S/C23H19F2N5OS/c1-29-12-11-26-23(29)32-16-8-5-14(6-9-16)27-22(31)21-17-3-2-4-20(17)30(28-21)15-7-10-18(24)19(25)13-15/h5-13H,2-4H2,1H3,(H,27,31)
InChIKeyYXUQEOJQHMUXJS-UHFFFAOYSA-N
XLogP4.78
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 55776144) is 1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is Cn1ccnc1Sc1ccc(NC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is YXUQEOJQHMUXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5OS/c1-29-12-11-26-23(29)32-16-8-5-14(6-9-16)27-22(31)21-17-3-2-4-20(17)30(28-21)15-7-10-18(24)19(25)13-15/h5-13H,2-4H2,1H3,(H,27,31).
What are the key properties of 1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 55776144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).