tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate

C19H29ClN4O3 — CID 72690126

IUPACtert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate
SMILESCc1nn(C)c(Cl)c1C=CC(=O)NC1(CNC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C19H29ClN4O3/c1-13-14(16(20)24(5)23-13)8-9-15(25)22-19(10-6-7-11-19)12-21-17(26)27-18(2,3)4/h8-9H,6-7,10-12H2,1-5H3,(H,21,26)(H,22,25)
InChIKeySGGXOCCCZQBKCD-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.35
Rot. Bonds5

About tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate

tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate (PubChem CID 72690126) has the molecular formula C19H29ClN4O3 and a molecular weight of 396.92 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate
PubChem CID72690126
Molecular FormulaC19H29ClN4O3
Molecular Weight396.92 g/mol
Exact Mass396.19
IUPAC Nametert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate
SMILESCc1nn(C)c(Cl)c1C=CC(=O)NC1(CNC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C19H29ClN4O3/c1-13-14(16(20)24(5)23-13)8-9-15(25)22-19(10-6-7-11-19)12-21-17(26)27-18(2,3)4/h8-9H,6-7,10-12H2,1-5H3,(H,21,26)(H,22,25)
InChIKeySGGXOCCCZQBKCD-UHFFFAOYSA-N
XLogP3.35
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.35
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

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643482
1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 43351015
methyl 4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoate
CID 47136580
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 103890876
(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid
CID 129407534
tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate
CID 72686470
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide
CID 126803704
tert-butyl N-[1-[(prop-2-enoylamino)methyl]cyclohexyl]carbamate
CID 139520312
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
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941444
4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81064487

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate (CID 72690126) is tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate is Cc1nn(C)c(Cl)c1C=CC(=O)NC1(CNC(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate?
The InChIKey is SGGXOCCCZQBKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O3/c1-13-14(16(20)24(5)23-13)8-9-15(25)22-19(10-6-7-11-19)12-21-17(26)27-18(2,3)4/h8-9H,6-7,10-12H2,1-5H3,(H,21,26)(H,22,25).
What are the key properties of tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate?
tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate has a molecular weight of 396.92 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate is sourced from PubChem (CID 72690126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).