2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide

C12H21N5O3 — CID 76926717

IUPAC2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide
SMILESCOCCn1cc(NC(=O)C(C(N)=NO)C(C)C)cn1
InChIInChI=1S/C12H21N5O3/c1-8(2)10(11(13)16-19)12(18)15-9-6-14-17(7-9)4-5-20-3/h6-8,10,19H,4-5H2,1-3H3,(H2,13,16)(H,15,18)
InChIKeySTWKWMKPNNLBRP-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.49
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide

2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide (PubChem CID 76926717) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide
PubChem CID76926717
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide
SMILESCOCCn1cc(NC(=O)C(C(N)=NO)C(C)C)cn1
InChIInChI=1S/C12H21N5O3/c1-8(2)10(11(13)16-19)12(18)15-9-6-14-17(7-9)4-5-20-3/h6-8,10,19H,4-5H2,1-3H3,(H2,13,16)(H,15,18)
InChIKeySTWKWMKPNNLBRP-UHFFFAOYSA-N
XLogP0.49
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide;hydrochloride
CID 119292257
(2R)-2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]propanamide;hydrochloride
CID 119292252
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 80597322
3-amino-3-hydroxyimino-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2,2-dimethylpropanamide
CID 76921677
2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]pentanamide;hydrochloride
CID 119292254
4-amino-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-5-oxopentanoic acid
CID 64895222
methyl N-[(2R)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 95148726
2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-thiophen-2-ylacetamide
CID 115286389
N-[1-(2-methoxyethyl)pyrazol-4-yl]but-2-enamide
CID 78968035
5-hydrazinyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazine-2-carboxamide
CID 107377908
3-amino-3-hydroxyimino-2-methyl-N-(1-methylpyrazol-4-yl)propanamide
CID 76925346
2,6-dihydroxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 103749044

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide (CID 76926717) is 2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide is COCCn1cc(NC(=O)C(C(N)=NO)C(C)C)cn1.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide?
The InChIKey is STWKWMKPNNLBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-8(2)10(11(13)16-19)12(18)15-9-6-14-17(7-9)4-5-20-3/h6-8,10,19H,4-5H2,1-3H3,(H2,13,16)(H,15,18).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide has a molecular weight of 283.33 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide is sourced from PubChem (CID 76926717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).