[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea

C18H20N7O+ — CID 69221427

IUPAC[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(/N=C2\C=N[N+](c3ccccc3)=C2N)c(NC(N)=O)c1
InChIInChI=1S/C18H19N7O/c1-24(2)13-8-9-14(15(10-13)23-18(20)26)22-16-11-21-25(17(16)19)12-6-4-3-5-7-12/h3-11H,1-2H3,(H4,19,20,21,23,26)/p+1
InChIKeyGKNYBQPKFKFOGL-UHFFFAOYSA-O
MW350.41 g/mol
LogP2.02
Rot. Bonds4

About [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea

[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea (PubChem CID 69221427) has the molecular formula C18H20N7O+ and a molecular weight of 350.41 g/mol. Its IUPAC name is [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea
PubChem CID69221427
Molecular FormulaC18H20N7O+
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(/N=C2\C=N[N+](c3ccccc3)=C2N)c(NC(N)=O)c1
InChIInChI=1S/C18H19N7O/c1-24(2)13-8-9-14(15(10-13)23-18(20)26)22-16-11-21-25(17(16)19)12-6-4-3-5-7-12/h3-11H,1-2H3,(H4,19,20,21,23,26)/p+1
InChIKeyGKNYBQPKFKFOGL-UHFFFAOYSA-O
XLogP2.02
TPSA112.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea
CID 69224697
[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea
CID 69223352
[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea
CID 69222094
[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea
CID 118565687
[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
CID 69221469
N-[5-(dimethylamino)-2-[(1-ethylpyridin-1-ium-2-yl)diazenyl]phenyl]acetamide
CID 22957510
N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide
CID 69224677
3-(carbamoylamino)-N-[4-(dimethylamino)phenyl]benzamide
CID 78776448
[2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
CID 69221475
2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 20741761
N-[2-acetyl-4-(dimethylamino)phenyl]acetamide
CID 15087824
N-[2-chloro-5-(dimethylamino)phenyl]acetamide
CID 130011997

Frequently Asked Questions

What is the IUPAC name of [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea?
The IUPAC name of [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea (CID 69221427) is [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea.
What is the SMILES notation for [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea?
The canonical SMILES for [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea is CN(C)c1ccc(/N=C2\C=N[N+](c3ccccc3)=C2N)c(NC(N)=O)c1.
What is the InChIKey of [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea?
The InChIKey is GKNYBQPKFKFOGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N7O/c1-24(2)13-8-9-14(15(10-13)23-18(20)26)22-16-11-21-25(17(16)19)12-6-4-3-5-7-12/h3-11H,1-2H3,(H4,19,20,21,23,26)/p+1.
What are the key properties of [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea?
[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea has a molecular weight of 350.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea is sourced from PubChem (CID 69221427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).