4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide

C12H19N5O3 — CID 76921523

IUPAC4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide
SMILESCc1[nH]ncc1CNC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H19N5O3/c1-8-9(7-15-16-8)6-14-11(18)12(10(13)17-19)2-4-20-5-3-12/h7,19H,2-6H2,1H3,(H2,13,17)(H,14,18)(H,15,16)
InChIKeyYQTARJWJMCTCLD-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.12
Rot. Bonds4

About 4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide (PubChem CID 76921523) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide
PubChem CID76921523
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide
SMILESCc1[nH]ncc1CNC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H19N5O3/c1-8-9(7-15-16-8)6-14-11(18)12(10(13)17-19)2-4-20-5-3-12/h7,19H,2-6H2,1H3,(H2,13,17)(H,14,18)(H,15,16)
InChIKeyYQTARJWJMCTCLD-UHFFFAOYSA-N
XLogP-0.12
TPSA125.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
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

4-[[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]methyl]oxane-4-carboxamide
CID 53509404
(3Z)-3-amino-3-hydroxyimino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 55149233
4-(aminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide
CID 61831296
2-(aminomethyl)-2-ethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 61831490
4-carbamothioyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide
CID 61836449
4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide
CID 61843774
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 61860049
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pentanamide
CID 61860218
4-(aminomethyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]oxane-4-carboxamide
CID 62038574
5-methyl-N-(oxan-4-ylmethyl)-1H-pyrazole-4-carboxamide
CID 62351023
4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 63122589
4-ethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 63128793

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide (CID 76921523) is 4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide is Cc1[nH]ncc1CNC(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide?
The InChIKey is YQTARJWJMCTCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-8-9(7-15-16-8)6-14-11(18)12(10(13)17-19)2-4-20-5-3-12/h7,19H,2-6H2,1H3,(H2,13,17)(H,14,18)(H,15,16).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide has a molecular weight of 281.32 g/mol, XLogP of -0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 76921523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).