N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide

C11H19N5O2 — CID 136999075

IUPACN-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide
SMILESCCCCC(C)C(=O)Nc1[nH]ncc1C(N)=NO
InChIInChI=1S/C11H19N5O2/c1-3-4-5-7(2)11(17)14-10-8(6-13-15-10)9(12)16-18/h6-7,18H,3-5H2,1-2H3,(H2,12,16)(H2,13,14,15,17)
InChIKeyDTJNFIOVDZUSEL-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.27
Rot. Bonds6

About N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide

N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide (PubChem CID 136999075) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide.

Molecular Properties

Compound NameN-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide
PubChem CID136999075
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC NameN-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide
SMILESCCCCC(C)C(=O)Nc1[nH]ncc1C(N)=NO
InChIInChI=1S/C11H19N5O2/c1-3-4-5-7(2)11(17)14-10-8(6-13-15-10)9(12)16-18/h6-7,18H,3-5H2,1-2H3,(H2,12,16)(H2,13,14,15,17)
InChIKeyDTJNFIOVDZUSEL-UHFFFAOYSA-N
XLogP1.27
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.27
H-Bond Donors ≤ 54
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

N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide
CID 79504345
N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 136768455
5-(diethylsulfamoylamino)-N'-hydroxy-1H-pyrazole-4-carboximidamide
CID 137287419
2-(3-ethoxycyclobutyl)-N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]acetamide
CID 136705914
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-3,6-dimethylpyridazine-4-carboxamide
CID 136905920
N'-hydroxy-5-(sulfamoylamino)-1H-pyrazole-4-carboximidamide
CID 136699928
2-methyl-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]hexanamide
CID 122159548
2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide
CID 136776120
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-2-methylpyridine-4-carboxamide
CID 136771415
5-(2-ethylbutanoylamino)-1H-pyrazole-4-carboxylic acid
CID 110481397
2-methyl-N-pyridazin-4-ylhexanamide
CID 154864675
5-amino-N-octan-2-yl-1H-pyrazole-4-carboxamide
CID 61478998

Frequently Asked Questions

What is the IUPAC name of N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide?
The IUPAC name of N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide (CID 136999075) is N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide.
What is the SMILES notation for N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide?
The canonical SMILES for N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide is CCCCC(C)C(=O)Nc1[nH]ncc1C(N)=NO.
What is the InChIKey of N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide?
The InChIKey is DTJNFIOVDZUSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-3-4-5-7(2)11(17)14-10-8(6-13-15-10)9(12)16-18/h6-7,18H,3-5H2,1-2H3,(H2,12,16)(H2,13,14,15,17).
What are the key properties of N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide?
N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide has a molecular weight of 253.31 g/mol, XLogP of 1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide is sourced from PubChem (CID 136999075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).