(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide

C13H18ClN3O2 — CID 115643482

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCC1(O)CCC1
InChIInChI=1S/C13H18ClN3O2/c1-9-10(12(14)17(2)16-9)4-5-11(18)15-8-13(19)6-3-7-13/h4-5,19H,3,6-8H2,1-2H3,(H,15,18)/b5-4+
InChIKeyLVEJJBZZVQCEDV-SNAWJCMRSA-N
MW283.76 g/mol
LogP1.43
Rot. Bonds4

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide (PubChem CID 115643482) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
PubChem CID115643482
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCC1(O)CCC1
InChIInChI=1S/C13H18ClN3O2/c1-9-10(12(14)17(2)16-9)4-5-11(18)15-8-13(19)6-3-7-13/h4-5,19H,3,6-8H2,1-2H3,(H,15,18)/b5-4+
InChIKeyLVEJJBZZVQCEDV-SNAWJCMRSA-N
XLogP1.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 47139201
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 51154099
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide
CID 55713064
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603280
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 103730684
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 103769786
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
CID 104857603
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide
CID 97065310
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2R)-4-oxopentan-2-yl]prop-2-enamide
CID 97065311
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide
CID 3577167
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide
CID 5865551
(2R)-2-[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 8243266

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide (CID 115643482) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)NCC1(O)CCC1.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
The InChIKey is LVEJJBZZVQCEDV-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-9-10(12(14)17(2)16-9)4-5-11(18)15-8-13(19)6-3-7-13/h4-5,19H,3,6-8H2,1-2H3,(H,15,18)/b5-4+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide has a molecular weight of 283.76 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide is sourced from PubChem (CID 115643482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).