[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea

C17H24N7O3+ — CID 69221064

IUPAC[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
SMILESNC(=O)Nc1cc(N2CCC(CO)C2)ccc1/N=C1/C=N[N+](CCO)=C1N
InChIInChI=1S/C17H23N7O3/c18-16-15(8-20-24(16)5-6-25)21-13-2-1-12(7-14(13)22-17(19)27)23-4-3-11(9-23)10-26/h1-2,7-8,11,25-26H,3-6,9-10H2,(H4,18,19,20,22,27)/p+1
InChIKeyGWDKQJKYUFKAQE-UHFFFAOYSA-O
MW374.43 g/mol
LogP-0.57
Rot. Bonds6

About [2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea

[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 69221064) has the molecular formula C17H24N7O3+ and a molecular weight of 374.43 g/mol. Its IUPAC name is [2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
PubChem CID69221064
Molecular FormulaC17H24N7O3+
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
SMILESNC(=O)Nc1cc(N2CCC(CO)C2)ccc1/N=C1/C=N[N+](CCO)=C1N
InChIInChI=1S/C17H23N7O3/c18-16-15(8-20-24(16)5-6-25)21-13-2-1-12(7-14(13)22-17(19)27)23-4-3-11(9-23)10-26/h1-2,7-8,11,25-26H,3-6,9-10H2,(H4,18,19,20,22,27)/p+1
InChIKeyGWDKQJKYUFKAQE-UHFFFAOYSA-O
XLogP-0.57
TPSA152.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of [2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea (CID 69221064) is [2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for [2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for [2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea is NC(=O)Nc1cc(N2CCC(CO)C2)ccc1/N=C1/C=N[N+](CCO)=C1N.
What is the InChIKey of [2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is GWDKQJKYUFKAQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N7O3/c18-16-15(8-20-24(16)5-6-25)21-13-2-1-12(7-14(13)22-17(19)27)23-4-3-11(9-23)10-26/h1-2,7-8,11,25-26H,3-6,9-10H2,(H4,18,19,20,22,27)/p+1.
What are the key properties of [2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 374.43 g/mol, XLogP of -0.57, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 69221064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).