3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide

C20H32ClN3O2 — CID 91943983

IUPAC3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide
SMILESCCCCn1nc(C)c(C=CC(=O)NC2CCOC(CC(C)C)C2)c1Cl
InChIInChI=1S/C20H32ClN3O2/c1-5-6-10-24-20(21)18(15(4)23-24)7-8-19(25)22-16-9-11-26-17(13-16)12-14(2)3/h7-8,14,16-17H,5-6,9-13H2,1-4H3,(H,22,25)
InChIKeyNYXAFAYCJBDPBN-UHFFFAOYSA-N
MW381.95 g/mol
LogP4.37
Rot. Bonds8

About 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide

3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide (PubChem CID 91943983) has the molecular formula C20H32ClN3O2 and a molecular weight of 381.95 g/mol. Its IUPAC name is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide
PubChem CID91943983
Molecular FormulaC20H32ClN3O2
Molecular Weight381.95 g/mol
Exact Mass381.22
IUPAC Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide
SMILESCCCCn1nc(C)c(C=CC(=O)NC2CCOC(CC(C)C)C2)c1Cl
InChIInChI=1S/C20H32ClN3O2/c1-5-6-10-24-20(21)18(15(4)23-24)7-8-19(25)22-16-9-11-26-17(13-16)12-14(2)3/h7-8,14,16-17H,5-6,9-13H2,1-4H3,(H,22,25)
InChIKeyNYXAFAYCJBDPBN-UHFFFAOYSA-N
XLogP4.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 54.37
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

(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 36842556
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
CID 91943495
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978812
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144224
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886394
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
CID 55716734
N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 76858475
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43008027
3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 60609047
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide
CID 78829082
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422

Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide?
The IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide (CID 91943983) is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide.
What is the SMILES notation for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide?
The canonical SMILES for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide is CCCCn1nc(C)c(C=CC(=O)NC2CCOC(CC(C)C)C2)c1Cl.
What is the InChIKey of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide?
The InChIKey is NYXAFAYCJBDPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN3O2/c1-5-6-10-24-20(21)18(15(4)23-24)7-8-19(25)22-16-9-11-26-17(13-16)12-14(2)3/h7-8,14,16-17H,5-6,9-13H2,1-4H3,(H,22,25).
What are the key properties of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide?
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide has a molecular weight of 381.95 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 91943983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).