1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea

C13H17N5O2 — CID 135724068

IUPAC1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea
SMILESCC(C)(C)N(C(N)=O)C1=NNC(=O)/C1=C/c1ccc[nH]1
InChIInChI=1S/C13H17N5O2/c1-13(2,3)18(12(14)20)10-9(11(19)17-16-10)7-8-5-4-6-15-8/h4-7,15H,1-3H3,(H2,14,20)(H,17,19)/b9-7+
InChIKeyKMQKFVXAHYQBPQ-VQHVLOKHSA-N
MW275.31 g/mol
LogP1.02
Rot. Bonds1

About 1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea

1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea (PubChem CID 135724068) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea
PubChem CID135724068
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea
SMILESCC(C)(C)N(C(N)=O)C1=NNC(=O)/C1=C/c1ccc[nH]1
InChIInChI=1S/C13H17N5O2/c1-13(2,3)18(12(14)20)10-9(11(19)17-16-10)7-8-5-4-6-15-8/h4-7,15H,1-3H3,(H2,14,20)(H,17,19)/b9-7+
InChIKeyKMQKFVXAHYQBPQ-VQHVLOKHSA-N
XLogP1.02
TPSA103.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione
CID 4673464
1-butyl-6-methyl-5,7-dioxo-3-(1H-pyrrol-2-yl)-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine 4-oxide
CID 135966001
1-ethyl-6-methyl-5,7-dioxo-3-(1H-pyrrol-2-yl)-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine 4-oxide
CID 136123408
2,2,5,5-tetramethyl-N-[3-(1H-pyrrol-2-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide
CID 24845292
4,6-dimethyl-2-oxo-1-[(Z)-1H-pyrrol-2-ylmethylideneamino]pyridine-3-carbonitrile
CID 136744896
(E)-1-(((1H-pyrrol-2-yl)methylene)amino)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 135418687
5-methylidene-3-(1H-pyrrol-2-ylmethylidene)-1,4-dihydropyrrolo[3,2-b]pyridin-2-one
CID 57325328
(4E)-5-imidazol-2-ylidene-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one
CID 69660832
5-imidazol-2-ylidene-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one
CID 69660835
1-amino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one
CID 69664425
5-(1H-pyrrol-2-yl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
CID 70009392
4-[1-(1H-pyrrol-2-yl)ethylidene]pyrazolidine-3,5-dione
CID 90730537

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea?
The IUPAC name of 1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea (CID 135724068) is 1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea?
The canonical SMILES for 1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea is CC(C)(C)N(C(N)=O)C1=NNC(=O)/C1=C/c1ccc[nH]1.
What is the InChIKey of 1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea?
The InChIKey is KMQKFVXAHYQBPQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-13(2,3)18(12(14)20)10-9(11(19)17-16-10)7-8-5-4-6-15-8/h4-7,15H,1-3H3,(H2,14,20)(H,17,19)/b9-7+.
What are the key properties of 1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea?
1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea has a molecular weight of 275.31 g/mol, XLogP of 1.02, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 135724068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).