[[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate

C11H18N4O2 — CID 173432374

IUPAC[[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate
SMILESCc1ccn(C(C)C(C)(C)C=NOC(N)=O)n1
InChIInChI=1S/C11H18N4O2/c1-8-5-6-15(14-8)9(2)11(3,4)7-13-17-10(12)16/h5-7,9H,1-4H3,(H2,12,16)
InChIKeyJZRBLQDVEJHGOQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.86
Rot. Bonds4

About [[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate

[[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate (PubChem CID 173432374) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is [[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate.

Molecular Properties

Compound Name[[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate
PubChem CID173432374
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name[[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate
SMILESCc1ccn(C(C)C(C)(C)C=NOC(N)=O)n1
InChIInChI=1S/C11H18N4O2/c1-8-5-6-15(14-8)9(2)11(3,4)7-13-17-10(12)16/h5-7,9H,1-4H3,(H2,12,16)
InChIKeyJZRBLQDVEJHGOQ-UHFFFAOYSA-N
XLogP1.86
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3-methylpyrazol-1-yl)propanoate
CID 66338483
1-(1-methoxyethyl)-3-methylpyrazole
CID 70669987
(2R)-2-(3-methylpyrazol-1-yl)propanoate
CID 7018425
2-amino-3-(3-methylpyrazol-1-yl)butanoic acid
CID 165475259
2-methyl-2-(3-methylpyrazol-1-yl)propanamide
CID 135157741
ethyl 2-methyl-4-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)pentanoate
CID 64708562
N-(2,3-dimethylphenyl)-2-(3-methylpyrazol-1-yl)propanamide
CID 19534180
(2S,3S)-3-methyl-2-(3-methylpyrazol-1-yl)pentanoic acid
CID 83484770
diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate
CID 103972554
N-(3-ethoxypropyl)-2-(3-methylpyrazol-1-yl)propanamide
CID 19537121
N-cyclopentyl-2-(3-methylpyrazol-1-yl)propanamide
CID 19534188
2-(3-methylpyrazol-1-yl)-N-octadecylpropanamide
CID 19536880

Frequently Asked Questions

What is the IUPAC name of [[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate?
The IUPAC name of [[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate (CID 173432374) is [[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate.
What is the SMILES notation for [[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate?
The canonical SMILES for [[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate is Cc1ccn(C(C)C(C)(C)C=NOC(N)=O)n1.
What is the InChIKey of [[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate?
The InChIKey is JZRBLQDVEJHGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8-5-6-15(14-8)9(2)11(3,4)7-13-17-10(12)16/h5-7,9H,1-4H3,(H2,12,16).
What are the key properties of [[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate?
[[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate has a molecular weight of 238.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2-dimethyl-3-(3-methylpyrazol-1-yl)butylidene]amino] carbamate is sourced from PubChem (CID 173432374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).