methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate

C11H17N3O3 — CID 154947792

IUPACmethyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1NC(=O)CC(C)(C)C
InChIInChI=1S/C11H17N3O3/c1-11(2,3)5-8(15)13-7-6-12-14-9(7)10(16)17-4/h6H,5H2,1-4H3,(H,12,14)(H,13,15)
InChIKeyNCVOWEKZJNSIJR-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.57
Rot. Bonds3

About methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate

methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate (PubChem CID 154947792) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate
PubChem CID154947792
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Namemethyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1NC(=O)CC(C)(C)C
InChIInChI=1S/C11H17N3O3/c1-11(2,3)5-8(15)13-7-6-12-14-9(7)10(16)17-4/h6H,5H2,1-4H3,(H,12,14)(H,13,15)
InChIKeyNCVOWEKZJNSIJR-UHFFFAOYSA-N
XLogP1.57
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]-3,3-dimethylbutanamide
CID 135428590
methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
CID 70096824
3-amino-3-methyl-N-(5-methyl-1H-pyrazol-4-yl)butanamide
CID 83618200
methyl 4-[(2-bromobenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 146090075
methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate
CID 2104071
methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate
CID 169484983
N-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutanamide
CID 110776589
methyl 4-[[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]amino]-1H-pyrazole-5-carboxylate
CID 154862546
3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid
CID 83885715
N-(5-chloro-1H-pyrazol-4-yl)-2-methoxyacetamide
CID 130905185
CID 123218402
CID 123218402
N-(2-chloro-4,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 18139937

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate (CID 154947792) is methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1NC(=O)CC(C)(C)C.
What is the InChIKey of methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate?
The InChIKey is NCVOWEKZJNSIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,3)5-8(15)13-7-6-12-14-9(7)10(16)17-4/h6H,5H2,1-4H3,(H,12,14)(H,13,15).
What are the key properties of methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate?
methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 154947792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).