1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea

C17H20N6O — CID 94174330

IUPAC1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea
SMILESN#Cc1c(N)n[nH]c1CCCNC(=O)N[C@@H]1CCc2ccccc21
InChIInChI=1S/C17H20N6O/c18-10-13-15(22-23-16(13)19)6-3-9-20-17(24)21-14-8-7-11-4-1-2-5-12(11)14/h1-2,4-5,14H,3,6-9H2,(H3,19,22,23)(H2,20,21,24)/t14-/m1/s1
InChIKeyVHPNIVCEQAHGSN-CQSZACIVSA-N
MW324.39 g/mol
LogP1.78
Rot. Bonds5

About 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea

1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 94174330) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

Compound Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea
PubChem CID94174330
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea
SMILESN#Cc1c(N)n[nH]c1CCCNC(=O)N[C@@H]1CCc2ccccc21
InChIInChI=1S/C17H20N6O/c18-10-13-15(22-23-16(13)19)6-3-9-20-17(24)21-14-8-7-11-4-1-2-5-12(11)14/h1-2,4-5,14H,3,6-9H2,(H3,19,22,23)(H2,20,21,24)/t14-/m1/s1
InChIKeyVHPNIVCEQAHGSN-CQSZACIVSA-N
XLogP1.78
TPSA119.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea?
The IUPAC name of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea (CID 94174330) is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea.
What is the SMILES notation for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea?
The canonical SMILES for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea is N#Cc1c(N)n[nH]c1CCCNC(=O)N[C@@H]1CCc2ccccc21.
What is the InChIKey of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea?
The InChIKey is VHPNIVCEQAHGSN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N6O/c18-10-13-15(22-23-16(13)19)6-3-9-20-17(24)21-14-8-7-11-4-1-2-5-12(11)14/h1-2,4-5,14H,3,6-9H2,(H3,19,22,23)(H2,20,21,24)/t14-/m1/s1.
What are the key properties of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea?
1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 324.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 94174330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).