1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea

C17H31N5O — CID 95209130

IUPAC1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@@H]1CCN(Cc2cc(C(C)(C)C)n[nH]2)C1
InChIInChI=1S/C17H31N5O/c1-12(2)19-16(23)18-9-13-6-7-22(10-13)11-14-8-15(21-20-14)17(3,4)5/h8,12-13H,6-7,9-11H2,1-5H3,(H,20,21)(H2,18,19,23)/t13-/m0/s1
InChIKeyMYLCKLNCBQJPMQ-ZDUSSCGKSA-N
MW321.47 g/mol
LogP2.24
Rot. Bonds5

About 1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea

1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea (PubChem CID 95209130) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
PubChem CID95209130
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@@H]1CCN(Cc2cc(C(C)(C)C)n[nH]2)C1
InChIInChI=1S/C17H31N5O/c1-12(2)19-16(23)18-9-13-6-7-22(10-13)11-14-8-15(21-20-14)17(3,4)5/h8,12-13H,6-7,9-11H2,1-5H3,(H,20,21)(H2,18,19,23)/t13-/m0/s1
InChIKeyMYLCKLNCBQJPMQ-ZDUSSCGKSA-N
XLogP2.24
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea (CID 95209130) is 1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@@H]1CCN(Cc2cc(C(C)(C)C)n[nH]2)C1.
What is the InChIKey of 1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
The InChIKey is MYLCKLNCBQJPMQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H31N5O/c1-12(2)19-16(23)18-9-13-6-7-22(10-13)11-14-8-15(21-20-14)17(3,4)5/h8,12-13H,6-7,9-11H2,1-5H3,(H,20,21)(H2,18,19,23)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea has a molecular weight of 321.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 95209130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).