N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide

C12H21N5O2 — CID 102811148

IUPACN-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NCC(C)(C)/C(N)=N/O
InChIInChI=1S/C12H21N5O2/c1-5-9-8(6-17(4)15-9)10(18)14-7-12(2,3)11(13)16-19/h6,19H,5,7H2,1-4H3,(H2,13,16)(H,14,18)
InChIKeySABXDVRVNXQVMR-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.48
Rot. Bonds5

About N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide

N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 102811148) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID102811148
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC NameN-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NCC(C)(C)/C(N)=N/O
InChIInChI=1S/C12H21N5O2/c1-5-9-8(6-17(4)15-9)10(18)14-7-12(2,3)11(13)16-19/h6,19H,5,7H2,1-4H3,(H2,13,16)(H,14,18)
InChIKeySABXDVRVNXQVMR-UHFFFAOYSA-N
XLogP0.48
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-1-methylpyrazole-3-carboxamide
CID 103121644
N-(3-amino-3-hydroxyimino-2,2-dimethylpropyl)-4-ethylthiadiazole-5-carboxamide
CID 104873808
N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-2-ethylfuran-3-carboxamide
CID 114103840
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 102810141
3-ethyl-N-[2-(ethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 102810944
N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811310
N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811344
4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid
CID 102810267
3-ethyl-N-(6-hydroxyhexyl)-1-methylpyrazole-4-carboxamide
CID 103919211
3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 102810224
3-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 107231636

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide (CID 102811148) is N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)NCC(C)(C)/C(N)=N/O.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is SABXDVRVNXQVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-5-9-8(6-17(4)15-9)10(18)14-7-12(2,3)11(13)16-19/h6,19H,5,7H2,1-4H3,(H2,13,16)(H,14,18).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 102811148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).