N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide

C10H16N6O2 — CID 137277541

IUPACN-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide
SMILESCn1ncc(/C(N)=N\O)c1NC(=O)N1CCCC1
InChIInChI=1S/C10H16N6O2/c1-15-9(7(6-12-15)8(11)14-18)13-10(17)16-4-2-3-5-16/h6,18H,2-5H2,1H3,(H2,11,14)(H,13,17)
InChIKeyKMSFJVCKPBKTNK-UHFFFAOYSA-N
MW252.28 g/mol
LogP0.14
Rot. Bonds2

About N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide

N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide (PubChem CID 137277541) has the molecular formula C10H16N6O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide
PubChem CID137277541
Molecular FormulaC10H16N6O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC NameN-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide
SMILESCn1ncc(/C(N)=N\O)c1NC(=O)N1CCCC1
InChIInChI=1S/C10H16N6O2/c1-15-9(7(6-12-15)8(11)14-18)13-10(17)16-4-2-3-5-16/h6,18H,2-5H2,1H3,(H2,11,14)(H,13,17)
InChIKeyKMSFJVCKPBKTNK-UHFFFAOYSA-N
XLogP0.14
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 50.14
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide (CID 137277541) is N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide is Cn1ncc(/C(N)=N\O)c1NC(=O)N1CCCC1.
What is the InChIKey of N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide?
The InChIKey is KMSFJVCKPBKTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O2/c1-15-9(7(6-12-15)8(11)14-18)13-10(17)16-4-2-3-5-16/h6,18H,2-5H2,1H3,(H2,11,14)(H,13,17).
What are the key properties of N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide?
N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide has a molecular weight of 252.28 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 137277541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).