N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide

C18H22ClN7O3 — CID 140545245

IUPACN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide
SMILESCCCC[C@@H](O)C(=O)N1N=CCC1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C18H22ClN7O3/c1-2-3-4-16(27)18(29)26-15(7-8-22-26)17(28)20-10-12-9-13(19)5-6-14(12)25-11-21-23-24-25/h5-6,8-9,11,15-16,27H,2-4,7,10H2,1H3,(H,20,28)/t15?,16-/m1/s1
InChIKeyFZKSTFJCUAMIPH-OEMAIJDKSA-N
MW419.87 g/mol
LogP1.07
Rot. Bonds8

About N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide (PubChem CID 140545245) has the molecular formula C18H22ClN7O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide
PubChem CID140545245
Molecular FormulaC18H22ClN7O3
Molecular Weight419.87 g/mol
Exact Mass419.15
IUPAC NameN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide
SMILESCCCC[C@@H](O)C(=O)N1N=CCC1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C18H22ClN7O3/c1-2-3-4-16(27)18(29)26-15(7-8-22-26)17(28)20-10-12-9-13(19)5-6-14(12)25-11-21-23-24-25/h5-6,8-9,11,15-16,27H,2-4,7,10H2,1H3,(H,20,28)/t15?,16-/m1/s1
InChIKeyFZKSTFJCUAMIPH-OEMAIJDKSA-N
XLogP1.07
TPSA125.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017500
(3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017518
[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] propanoate
CID 44548240
[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] acetate
CID 58017531
(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 70288858
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazol-3-yl]propan-1-one
CID 58287722
(1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154412
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride
CID 66755297
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,2-oxazolidine-3-carboxamide
CID 140545256
(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154106
2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride
CID 68952689
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 142162747

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide (CID 140545245) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide is CCCC[C@@H](O)C(=O)N1N=CCC1C(=O)NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is FZKSTFJCUAMIPH-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H22ClN7O3/c1-2-3-4-16(27)18(29)26-15(7-8-22-26)17(28)20-10-12-9-13(19)5-6-14(12)25-11-21-23-24-25/h5-6,8-9,11,15-16,27H,2-4,7,10H2,1H3,(H,20,28)/t15?,16-/m1/s1.
What are the key properties of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide?
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 419.87 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 140545245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).