(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide

C12H18ClN3O2 — CID 114230633

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N(C)CCCO
InChIInChI=1S/C12H18ClN3O2/c1-9-10(12(13)16(3)14-9)5-6-11(18)15(2)7-4-8-17/h5-6,17H,4,7-8H2,1-3H3/b6-5+
InChIKeyYNGAFEIKGKYMNX-AATRIKPKSA-N
MW271.75 g/mol
LogP1.24
Rot. Bonds5

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide (PubChem CID 114230633) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide
PubChem CID114230633
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N(C)CCCO
InChIInChI=1S/C12H18ClN3O2/c1-9-10(12(13)16(3)14-9)5-6-11(18)15(2)7-4-8-17/h5-6,17H,4,7-8H2,1-3H3/b6-5+
InChIKeyYNGAFEIKGKYMNX-AATRIKPKSA-N
XLogP1.24
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356365
3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61009048
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid
CID 61008772
3-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]oxypropyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46694122
methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate
CID 76912418
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943940
butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 112725037
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43355405
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43417959
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041459
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 103890876
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
CID 52516894

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide (CID 114230633) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)N(C)CCCO.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide?
The InChIKey is YNGAFEIKGKYMNX-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-9-10(12(13)16(3)14-9)5-6-11(18)15(2)7-4-8-17/h5-6,17H,4,7-8H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide has a molecular weight of 271.75 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 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-(3-hydroxypropyl)-N-methylprop-2-enamide is sourced from PubChem (CID 114230633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).