trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid

C17H23N5O3 — CID 51392378

IUPACtrans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCn1cc(Cn2cc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cn2)cn1
InChIInChI=1S/C17H23N5O3/c1-2-21-9-12(7-18-21)10-22-11-13(8-19-22)20-16(23)14-5-3-4-6-15(14)17(24)25/h7-9,11,14-15H,2-6,10H2,1H3,(H,20,23)(H,24,25)/t14-,15-/m1/s1
InChIKeyTVLZJBQQYIDTMV-HUUCEWRRSA-N
MW345.40 g/mol
LogP1.98
Rot. Bonds6

About trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 51392378) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID51392378
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Nametrans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCn1cc(Cn2cc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cn2)cn1
InChIInChI=1S/C17H23N5O3/c1-2-21-9-12(7-18-21)10-22-11-13(8-19-22)20-16(23)14-5-3-4-6-15(14)17(24)25/h7-9,11,14-15H,2-6,10H2,1H3,(H,20,23)(H,24,25)/t14-,15-/m1/s1
InChIKeyTVLZJBQQYIDTMV-HUUCEWRRSA-N
XLogP1.98
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 56725314
N-(1-benzylpyrazol-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014209
2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 62904242
5-[(1-ethylpyrazol-4-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102687667
(1S,2S,4S)-N-(1-ethylpyrazol-4-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100569266
1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445833
1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
1-cycloheptyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200421
(2S)-N-(1-ethylpyrazol-4-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119292192
2-chloro-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340031
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19340083

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 51392378) is trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid is CCn1cc(Cn2cc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cn2)cn1.
What is the InChIKey of trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is TVLZJBQQYIDTMV-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-2-21-9-12(7-18-21)10-22-11-13(8-19-22)20-16(23)14-5-3-4-6-15(14)17(24)25/h7-9,11,14-15H,2-6,10H2,1H3,(H,20,23)(H,24,25)/t14-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 51392378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).