N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C18H21F2N3O — CID 66900582

IUPACN-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@]2([C@@H]3CC3C3CC3)C=CC=CC2)c(C(F)F)n1
InChIInChI=1S/C18H21F2N3O/c1-23-10-13(15(22-23)16(19)20)17(24)21-18(7-3-2-4-8-18)14-9-12(14)11-5-6-11/h2-4,7,10-12,14,16H,5-6,8-9H2,1H3,(H,21,24)/t12?,14-,18-/m1/s1
InChIKeyYRNHJBDBUKXZJB-OLTOQGTGSA-N
MW333.38 g/mol
LogP3.39
Rot. Bonds5

About N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 66900582) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID66900582
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC NameN-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@]2([C@@H]3CC3C3CC3)C=CC=CC2)c(C(F)F)n1
InChIInChI=1S/C18H21F2N3O/c1-23-10-13(15(22-23)16(19)20)17(24)21-18(7-3-2-4-8-18)14-9-12(14)11-5-6-11/h2-4,7,10-12,14,16H,5-6,8-9H2,1H3,(H,21,24)/t12?,14-,18-/m1/s1
InChIKeyYRNHJBDBUKXZJB-OLTOQGTGSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 66900582) is N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@]2([C@@H]3CC3C3CC3)C=CC=CC2)c(C(F)F)n1.
What is the InChIKey of N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is YRNHJBDBUKXZJB-OLTOQGTGSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-23-10-13(15(22-23)16(19)20)17(24)21-18(7-3-2-4-8-18)14-9-12(14)11-5-6-11/h2-4,7,10-12,14,16H,5-6,8-9H2,1H3,(H,21,24)/t12?,14-,18-/m1/s1.
What are the key properties of N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 333.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R)-2-cyclopropylcyclopropyl]cyclohexa-2,4-dien-1-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 66900582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).