N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide

C12H14N4O4 — CID 1257178

IUPACN-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide
SMILESO=C(CCCn1cc([N+](=O)[O-])cn1)NCc1ccco1
InChIInChI=1S/C12H14N4O4/c17-12(13-8-11-3-2-6-20-11)4-1-5-15-9-10(7-14-15)16(18)19/h2-3,6-7,9H,1,4-5,8H2,(H,13,17)
InChIKeyOWRCUKYZQRGRCM-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.48
Rot. Bonds7

About N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide

N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide (PubChem CID 1257178) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide
PubChem CID1257178
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC NameN-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide
SMILESO=C(CCCn1cc([N+](=O)[O-])cn1)NCc1ccco1
InChIInChI=1S/C12H14N4O4/c17-12(13-8-11-3-2-6-20-11)4-1-5-15-9-10(7-14-15)16(18)19/h2-3,6-7,9H,1,4-5,8H2,(H,13,17)
InChIKeyOWRCUKYZQRGRCM-UHFFFAOYSA-N
XLogP1.48
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide (CID 1257178) is N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide is O=C(CCCn1cc([N+](=O)[O-])cn1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is OWRCUKYZQRGRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c17-12(13-8-11-3-2-6-20-11)4-1-5-15-9-10(7-14-15)16(18)19/h2-3,6-7,9H,1,4-5,8H2,(H,13,17).
What are the key properties of N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide?
N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 278.27 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 1257178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).