trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide

C19H21Cl2N3O2 — CID 1101671

IUPACtrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1c(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H21Cl2N3O2/c1-11-16(18(26)24(23(11)4)12-8-6-5-7-9-12)22-17(25)15-13(10-14(20)21)19(15,2)3/h5-10,13,15H,1-4H3,(H,22,25)/t13-,15-/m1/s1
InChIKeyNAJAZWYSPGZLFA-UKRRQHHQSA-N
MW394.30 g/mol
LogP4.01
Rot. Bonds4

About trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide

trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 1101671) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID1101671
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1c(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H21Cl2N3O2/c1-11-16(18(26)24(23(11)4)12-8-6-5-7-9-12)22-17(25)15-13(10-14(20)21)19(15,2)3/h5-10,13,15H,1-4H3,(H,22,25)/t13-,15-/m1/s1
InChIKeyNAJAZWYSPGZLFA-UKRRQHHQSA-N
XLogP4.01
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
(1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18558035
(1S,2S,3S,4R)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922596
cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1008555
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
(1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1279767
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
CID 119261452
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
(2S,4S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylpiperidine-4-carboxamide
CID 120615912
6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 3548398

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide (CID 1101671) is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide is Cc1c(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is NAJAZWYSPGZLFA-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c1-11-16(18(26)24(23(11)4)12-8-6-5-7-9-12)22-17(25)15-13(10-14(20)21)19(15,2)3/h5-10,13,15H,1-4H3,(H,22,25)/t13-,15-/m1/s1.
What are the key properties of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 394.30 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 1101671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).