N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C20H22F3N3O — CID 98639525

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O/c1-2-26-18(14-4-3-5-15(10-14)20(21,22)23)11-17(25-26)19(27)24-16-9-12-6-7-13(16)8-12/h3-5,10-13,16H,2,6-9H2,1H3,(H,24,27)/t12-,13-,16-/m0/s1
InChIKeyNFAFLPLDFMQJBS-XEZPLFJOSA-N
MW377.41 g/mol
LogP4.51
Rot. Bonds4

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 98639525) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID98639525
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O/c1-2-26-18(14-4-3-5-15(10-14)20(21,22)23)11-17(25-26)19(27)24-16-9-12-6-7-13(16)8-12/h3-5,10-13,16H,2,6-9H2,1H3,(H,24,27)/t12-,13-,16-/m0/s1
InChIKeyNFAFLPLDFMQJBS-XEZPLFJOSA-N
XLogP4.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide
CID 98639545
N-cyclohexyl-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 46104689
N-(2-bicyclo[2.2.1]heptanyl)-1-ethyl-5-(2-fluoro-4-methoxyphenyl)pyrazole-3-carboxamide
CID 42879131
1-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 46104727
N-(2-bicyclo[2.2.1]heptanyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 133190091
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 125058906
N-cyclohexyl-1-ethyl-5-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 46171136
[1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 46104732
N-(2-bicyclo[2.2.1]heptanyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2950205
N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262006
5-(5-chlorothiophen-2-yl)-1-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 46104506
N-pyrrolidin-3-yl-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 168909107

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 98639525) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CCn1nc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is NFAFLPLDFMQJBS-XEZPLFJOSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-2-26-18(14-4-3-5-15(10-14)20(21,22)23)11-17(25-26)19(27)24-16-9-12-6-7-13(16)8-12/h3-5,10-13,16H,2,6-9H2,1H3,(H,24,27)/t12-,13-,16-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 377.41 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 98639525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).