2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide

C11H19N5O2 — CID 77016021

IUPAC2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide
SMILESCCCC(C(=O)N(C)Cc1cn[nH]c1)C(N)=NO
InChIInChI=1S/C11H19N5O2/c1-3-4-9(10(12)15-18)11(17)16(2)7-8-5-13-14-6-8/h5-6,9,18H,3-4,7H2,1-2H3,(H2,12,15)(H,13,14)
InChIKeyWWERMDGWYHLCCG-UHFFFAOYSA-N
MW253.31 g/mol
LogP0.53
Rot. Bonds6

About 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide

2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide (PubChem CID 77016021) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide
PubChem CID77016021
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide
SMILESCCCC(C(=O)N(C)Cc1cn[nH]c1)C(N)=NO
InChIInChI=1S/C11H19N5O2/c1-3-4-9(10(12)15-18)11(17)16(2)7-8-5-13-14-6-8/h5-6,9,18H,3-4,7H2,1-2H3,(H2,12,15)(H,13,14)
InChIKeyWWERMDGWYHLCCG-UHFFFAOYSA-N
XLogP0.53
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-amino-5-[methyl(1H-pyrazol-4-ylmethyl)amino]-5-oxopentanoic acid
CID 64889164
N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
CID 76925817
N,2-dimethyl-3-(methylamino)-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 79202997
2-amino-3-(4-hydroxyphenyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 77016051
3-amino-N,2-dimethyl-3-phenyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 80552053
2-(dimethylamino)-N-methyl-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 102737443
N-(cyclopentylmethyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-N-methylpentanamide
CID 63655155
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 76923694
2-(aminomethyl)-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)butanamide
CID 114290739
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pentanamide
CID 76924822
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
CID 76924132
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 77009567

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide (CID 77016021) is 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide is CCCC(C(=O)N(C)Cc1cn[nH]c1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide?
The InChIKey is WWERMDGWYHLCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-3-4-9(10(12)15-18)11(17)16(2)7-8-5-13-14-6-8/h5-6,9,18H,3-4,7H2,1-2H3,(H2,12,15)(H,13,14).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide?
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide has a molecular weight of 253.31 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide is sourced from PubChem (CID 77016021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).