tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate

C20H33ClN4O3 — CID 72686470

IUPACtert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate
SMILESCCCCn1nc(C)c(C=CC(=O)NC(C)(C)CNC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C20H33ClN4O3/c1-8-9-12-25-17(21)15(14(2)24-25)10-11-16(26)23-20(6,7)13-22-18(27)28-19(3,4)5/h10-11H,8-9,12-13H2,1-7H3,(H,22,27)(H,23,26)
InChIKeyRKRIGGWMVDVCEB-UHFFFAOYSA-N
MW412.96 g/mol
LogP4.08
Rot. Bonds8

About tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate

tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate (PubChem CID 72686470) has the molecular formula C20H33ClN4O3 and a molecular weight of 412.96 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate
PubChem CID72686470
Molecular FormulaC20H33ClN4O3
Molecular Weight412.96 g/mol
Exact Mass412.22
IUPAC Nametert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate
SMILESCCCCn1nc(C)c(C=CC(=O)NC(C)(C)CNC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C20H33ClN4O3/c1-8-9-12-25-17(21)15(14(2)24-25)10-11-16(26)23-20(6,7)13-22-18(27)28-19(3,4)5/h10-11H,8-9,12-13H2,1-7H3,(H,22,27)(H,23,26)
InChIKeyRKRIGGWMVDVCEB-UHFFFAOYSA-N
XLogP4.08
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 76858475
[2-(methylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978780
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144224
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
CID 91943495
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886394
[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-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
CID 55716734
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 26586348
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 27166685
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 42999695

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate (CID 72686470) is tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate is CCCCn1nc(C)c(C=CC(=O)NC(C)(C)CNC(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate?
The InChIKey is RKRIGGWMVDVCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O3/c1-8-9-12-25-17(21)15(14(2)24-25)10-11-16(26)23-20(6,7)13-22-18(27)28-19(3,4)5/h10-11H,8-9,12-13H2,1-7H3,(H,22,27)(H,23,26).
What are the key properties of tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate?
tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate has a molecular weight of 412.96 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate is sourced from PubChem (CID 72686470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).