1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea

C16H31N5O2 — CID 95634964

IUPAC1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea
SMILESCCC(CC)[C@H](CNC(=O)Nc1ccn(CCOC)n1)N(C)C
InChIInChI=1S/C16H31N5O2/c1-6-13(7-2)14(20(3)4)12-17-16(22)18-15-8-9-21(19-15)10-11-23-5/h8-9,13-14H,6-7,10-12H2,1-5H3,(H2,17,18,19,22)/t14-/m0/s1
InChIKeyKYQRBRNJKIZJKJ-AWEZNQCLSA-N
MW325.46 g/mol
LogP2.02
Rot. Bonds10

About 1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea

1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea (PubChem CID 95634964) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea
PubChem CID95634964
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Name1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea
SMILESCCC(CC)[C@H](CNC(=O)Nc1ccn(CCOC)n1)N(C)C
InChIInChI=1S/C16H31N5O2/c1-6-13(7-2)14(20(3)4)12-17-16(22)18-15-8-9-21(19-15)10-11-23-5/h8-9,13-14H,6-7,10-12H2,1-5H3,(H2,17,18,19,22)/t14-/m0/s1
InChIKeyKYQRBRNJKIZJKJ-AWEZNQCLSA-N
XLogP2.02
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea (CID 95634964) is 1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea is CCC(CC)[C@H](CNC(=O)Nc1ccn(CCOC)n1)N(C)C.
What is the InChIKey of 1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea?
The InChIKey is KYQRBRNJKIZJKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-6-13(7-2)14(20(3)4)12-17-16(22)18-15-8-9-21(19-15)10-11-23-5/h8-9,13-14H,6-7,10-12H2,1-5H3,(H2,17,18,19,22)/t14-/m0/s1.
What are the key properties of 1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea?
1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea has a molecular weight of 325.46 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 95634964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).