N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide

C13H23N5O2 — CID 102811123

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)N(CC/C(N)=N/O)C(C)C
InChIInChI=1S/C13H23N5O2/c1-5-11-10(8-17(4)15-11)13(19)18(9(2)3)7-6-12(14)16-20/h8-9,20H,5-7H2,1-4H3,(H2,14,16)
InChIKeyZCDYVCITDIAXPT-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.97
Rot. Bonds6

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide (PubChem CID 102811123) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
PubChem CID102811123
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)N(CC/C(N)=N/O)C(C)C
InChIInChI=1S/C13H23N5O2/c1-5-11-10(8-17(4)15-11)13(19)18(9(2)3)7-6-12(14)16-20/h8-9,20H,5-7H2,1-4H3,(H2,14,16)
InChIKeyZCDYVCITDIAXPT-UHFFFAOYSA-N
XLogP0.97
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
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

3-ethyl-N-(2-hydroxyethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 102810859
N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide
CID 76911411
N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 76911540
N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide
CID 76911446
N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide
CID 79975897
3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 103790605
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2,6-dihydroxy-N-propan-2-ylbenzamide
CID 107690844
N-(2-aminoethyl)-N,3-diethyl-1-methylpyrazole-4-carboxamide
CID 102809911
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 76983737
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylpyrazine-2-carboxamide
CID 76937040
3-ethyl-1-methyl-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 106609915
N-(3-aminopropyl)-3-ethyl-1-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 102809914

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide (CID 102811123) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)N(CC/C(N)=N/O)C(C)C.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is ZCDYVCITDIAXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-5-11-10(8-17(4)15-11)13(19)18(9(2)3)7-6-12(14)16-20/h8-9,20H,5-7H2,1-4H3,(H2,14,16).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 102811123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).