1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid

C38H32F4N6O3 — CID 158237921

IUPAC1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid
SMILESNc1ccn(-c2cc(F)cc(F)c2)n1.O=C(Nc1ccn(-c2cc(F)cc(F)c2)n1)C1(c2ccccc2)CC1.O=C(O)C1(c2ccccc2)CC1
InChIInChI=1S/C19H15F2N3O.C10H10O2.C9H7F2N3/c20-14-10-15(21)12-16(11-14)24-9-6-17(23-24)22-18(25)19(7-8-19)13-4-2-1-3-5-13;11-9(12)10(6-7-10)8-4-2-1-3-5-8;10-6-3-7(11)5-8(4-6)14-2-1-9(12)13-14/h1-6,9-12H,7-8H2,(H,22,23,25);1-5H,6-7H2,(H,11,12);1-5H,(H2,12,13)
InChIKeyGFERSDMECLNBKY-UHFFFAOYSA-N
MW696.71 g/mol
LogP7.36
Rot. Bonds7

About 1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid

1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid (PubChem CID 158237921) has the molecular formula C38H32F4N6O3 and a molecular weight of 696.71 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid
PubChem CID158237921
Molecular FormulaC38H32F4N6O3
Molecular Weight696.71 g/mol
Exact Mass696.25
IUPAC Name1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid
SMILESNc1ccn(-c2cc(F)cc(F)c2)n1.O=C(Nc1ccn(-c2cc(F)cc(F)c2)n1)C1(c2ccccc2)CC1.O=C(O)C1(c2ccccc2)CC1
InChIInChI=1S/C19H15F2N3O.C10H10O2.C9H7F2N3/c20-14-10-15(21)12-16(11-14)24-9-6-17(23-24)22-18(25)19(7-8-19)13-4-2-1-3-5-13;11-9(12)10(6-7-10)8-4-2-1-3-5-8;10-6-3-7(11)5-8(4-6)14-2-1-9(12)13-14/h1-6,9-12H,7-8H2,(H,22,23,25);1-5H,6-7H2,(H,11,12);1-5H,(H2,12,13)
InChIKeyGFERSDMECLNBKY-UHFFFAOYSA-N
XLogP7.36
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.71
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid (CID 158237921) is 1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid is Nc1ccn(-c2cc(F)cc(F)c2)n1.O=C(Nc1ccn(-c2cc(F)cc(F)c2)n1)C1(c2ccccc2)CC1.O=C(O)C1(c2ccccc2)CC1.
What is the InChIKey of 1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid?
The InChIKey is GFERSDMECLNBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O.C10H10O2.C9H7F2N3/c20-14-10-15(21)12-16(11-14)24-9-6-17(23-24)22-18(25)19(7-8-19)13-4-2-1-3-5-13;11-9(12)10(6-7-10)8-4-2-1-3-5-8;10-6-3-7(11)5-8(4-6)14-2-1-9(12)13-14/h1-6,9-12H,7-8H2,(H,22,23,25);1-5H,6-7H2,(H,11,12);1-5H,(H2,12,13).
What are the key properties of 1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid?
1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid has a molecular weight of 696.71 g/mol, XLogP of 7.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)pyrazol-3-amine;N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 158237921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).