[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea

C19H30N7O+ — CID 69223352

IUPAC[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea
SMILESCC(C)N(c1ccc(/N=C2/C=N[N+](C(C)C)=C2N)c(NC(N)=O)c1)C(C)C
InChIInChI=1S/C19H29N7O/c1-11(2)25(12(3)4)14-7-8-15(16(9-14)24-19(21)27)23-17-10-22-26(13(5)6)18(17)20/h7-13H,1-6H3,(H4,20,21,22,24,27)/p+1
InChIKeyUCESSDTVEUVUOK-UHFFFAOYSA-O
MW372.50 g/mol
LogP2.65
Rot. Bonds6

About [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea

[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea (PubChem CID 69223352) has the molecular formula C19H30N7O+ and a molecular weight of 372.50 g/mol. Its IUPAC name is [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea
PubChem CID69223352
Molecular FormulaC19H30N7O+
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea
SMILESCC(C)N(c1ccc(/N=C2/C=N[N+](C(C)C)=C2N)c(NC(N)=O)c1)C(C)C
InChIInChI=1S/C19H29N7O/c1-11(2)25(12(3)4)14-7-8-15(16(9-14)24-19(21)27)23-17-10-22-26(13(5)6)18(17)20/h7-13H,1-6H3,(H4,20,21,22,24,27)/p+1
InChIKeyUCESSDTVEUVUOK-UHFFFAOYSA-O
XLogP2.65
TPSA112.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.65
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-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea
CID 69225379
[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea
CID 69221427
[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea
CID 69222094
[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
CID 69221469
N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide
CID 69224677
5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid
CID 20654690
N,N-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 67447227
[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea
CID 118565687
2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 20741761
(2-methylphenyl)urea;phosphane
CID 175888509
1-N,1-N,2-N,2-N-tetra(propan-2-yl)-3-[4,5,8-tris[[2,3-bis[di(propan-2-yl)amino]cycloprop-2-en-1-ylidene]amino]naphthalen-1-yl]iminocyclopropene-1,2-diamine
CID 139245655

Frequently Asked Questions

What is the IUPAC name of [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea?
The IUPAC name of [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea (CID 69223352) is [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea.
What is the SMILES notation for [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea?
The canonical SMILES for [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea is CC(C)N(c1ccc(/N=C2/C=N[N+](C(C)C)=C2N)c(NC(N)=O)c1)C(C)C.
What is the InChIKey of [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea?
The InChIKey is UCESSDTVEUVUOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N7O/c1-11(2)25(12(3)4)14-7-8-15(16(9-14)24-19(21)27)23-17-10-22-26(13(5)6)18(17)20/h7-13H,1-6H3,(H4,20,21,22,24,27)/p+1.
What are the key properties of [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea?
[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea has a molecular weight of 372.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea is sourced from PubChem (CID 69223352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).