(E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid

C15H17N3O4 — CID 120694047

IUPAC(E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)C(=O)O
InChIInChI=1S/C15H17N3O4/c1-3-4-5-10(15(20)21)16-14(19)12-8-11(17-18-12)13-7-6-9(2)22-13/h3-4,6-8,10H,5H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b4-3+
InChIKeyMWTMWLQLIGQQBD-ONEGZZNKSA-N
MW303.32 g/mol
LogP2.13
Rot. Bonds6

About (E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid

(E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid (PubChem CID 120694047) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is (E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid
PubChem CID120694047
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name(E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)C(=O)O
InChIInChI=1S/C15H17N3O4/c1-3-4-5-10(15(20)21)16-14(19)12-8-11(17-18-12)13-7-6-9(2)22-13/h3-4,6-8,10H,5H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b4-3+
InChIKeyMWTMWLQLIGQQBD-ONEGZZNKSA-N
XLogP2.13
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]hex-4-enoic acid
CID 120692636
N-(2-aminoethyl)-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119385488
N-[(2R)-2-(ethylamino)propyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 120652895
N-(cyclopropylmethyl)-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 166187750
5-(5-methylfuran-2-yl)-N-(1-piperidin-1-ylpropan-2-yl)-1H-pyrazole-3-carboxamide
CID 112829266
5-(5-methylfuran-2-yl)-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
CID 112829139
N-[3-(methylamino)propyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119434158
N-[3-(aminomethyl)pentan-3-yl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 119572000
N-[(5-bromothiophen-2-yl)methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 112829365
cis-(1R,3S)-3-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677392
5-(5-methylfuran-2-yl)-N-(2-propylsulfanylethyl)-1H-pyrazole-3-carboxamide
CID 70788324
N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 70739570

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid (CID 120694047) is (E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)C(=O)O.
What is the InChIKey of (E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid?
The InChIKey is MWTMWLQLIGQQBD-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-4-5-10(15(20)21)16-14(19)12-8-11(17-18-12)13-7-6-9(2)22-13/h3-4,6-8,10H,5H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b4-3+.
What are the key properties of (E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid?
(E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid has a molecular weight of 303.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120694047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).