1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea

C20H28N4O3 — CID 125177372

IUPAC1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
SMILESCn1cc(CCCNC(=O)Nc2ccc(OC[C@@H]3CCCCO3)cc2)cn1
InChIInChI=1S/C20H28N4O3/c1-24-14-16(13-22-24)5-4-11-21-20(25)23-17-7-9-18(10-8-17)27-15-19-6-2-3-12-26-19/h7-10,13-14,19H,2-6,11-12,15H2,1H3,(H2,21,23,25)/t19-/m0/s1
InChIKeyPBWPCQHKFSCNJJ-IBGZPJMESA-N
MW372.47 g/mol
LogP3.12
Rot. Bonds8

About 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea

1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea (PubChem CID 125177372) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
PubChem CID125177372
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
SMILESCn1cc(CCCNC(=O)Nc2ccc(OC[C@@H]3CCCCO3)cc2)cn1
InChIInChI=1S/C20H28N4O3/c1-24-14-16(13-22-24)5-4-11-21-20(25)23-17-7-9-18(10-8-17)27-15-19-6-2-3-12-26-19/h7-10,13-14,19H,2-6,11-12,15H2,1H3,(H2,21,23,25)/t19-/m0/s1
InChIKeyPBWPCQHKFSCNJJ-IBGZPJMESA-N
XLogP3.12
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpyrazol-1-yl)-N-[4-[[(2R)-oxan-2-yl]methoxy]phenyl]propanamide
CID 164641994
1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
CID 118783157
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120922716
1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 97444546
1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 97446058
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
CID 97438213
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[4-[[(2R)-oxan-2-yl]methoxy]phenyl]urea
CID 97438214
1-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 97435833
1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea
CID 97456754
1-methyl-4-(oxan-2-ylmethoxy)pyrazole
CID 116793926
1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 125160293

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea?
The IUPAC name of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea (CID 125177372) is 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea.
What is the SMILES notation for 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea?
The canonical SMILES for 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea is Cn1cc(CCCNC(=O)Nc2ccc(OC[C@@H]3CCCCO3)cc2)cn1.
What is the InChIKey of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea?
The InChIKey is PBWPCQHKFSCNJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28N4O3/c1-24-14-16(13-22-24)5-4-11-21-20(25)23-17-7-9-18(10-8-17)27-15-19-6-2-3-12-26-19/h7-10,13-14,19H,2-6,11-12,15H2,1H3,(H2,21,23,25)/t19-/m0/s1.
What are the key properties of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea?
1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea has a molecular weight of 372.47 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea is sourced from PubChem (CID 125177372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).