1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine

C19H27N7 — CID 172841032

IUPAC1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine
SMILESCC(Cc1ccn[nH]1)N/C(=N/C[C@H](Cc1ccccc1)N(C)C)NC#N
InChIInChI=1S/C19H27N7/c1-15(11-17-9-10-23-25-17)24-19(22-14-20)21-13-18(26(2)3)12-16-7-5-4-6-8-16/h4-10,15,18H,11-13H2,1-3H3,(H,23,25)(H2,21,22,24)/t15?,18-/m0/s1
InChIKeyWUJIZEQUFLQHSM-PKHIMPSTSA-N
MW353.47 g/mol
LogP1.53
Rot. Bonds8

About 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine

1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine (PubChem CID 172841032) has the molecular formula C19H27N7 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine
PubChem CID172841032
Molecular FormulaC19H27N7
Molecular Weight353.47 g/mol
Exact Mass353.23
IUPAC Name1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine
SMILESCC(Cc1ccn[nH]1)N/C(=N/C[C@H](Cc1ccccc1)N(C)C)NC#N
InChIInChI=1S/C19H27N7/c1-15(11-17-9-10-23-25-17)24-19(22-14-20)21-13-18(26(2)3)12-16-7-5-4-6-8-16/h4-10,15,18H,11-13H2,1-3H3,(H,23,25)(H2,21,22,24)/t15?,18-/m0/s1
InChIKeyWUJIZEQUFLQHSM-PKHIMPSTSA-N
XLogP1.53
TPSA92.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine?
The IUPAC name of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine (CID 172841032) is 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine.
What is the SMILES notation for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine?
The canonical SMILES for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine is CC(Cc1ccn[nH]1)N/C(=N/C[C@H](Cc1ccccc1)N(C)C)NC#N.
What is the InChIKey of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine?
The InChIKey is WUJIZEQUFLQHSM-PKHIMPSTSA-N. The full InChI is InChI=1S/C19H27N7/c1-15(11-17-9-10-23-25-17)24-19(22-14-20)21-13-18(26(2)3)12-16-7-5-4-6-8-16/h4-10,15,18H,11-13H2,1-3H3,(H,23,25)(H2,21,22,24)/t15?,18-/m0/s1.
What are the key properties of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine?
1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine has a molecular weight of 353.47 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[1-(1H-pyrazol-5-yl)propan-2-yl]guanidine is sourced from PubChem (CID 172841032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).