1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea

C20H25N5O3 — CID 164634737

IUPAC1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCOCc1ccc(NC(=O)N[C@H]2CCO[C@@H]2c2cnn(C(C)C)c2)cc1C#N
InChIInChI=1S/C20H25N5O3/c1-13(2)25-11-16(10-22-25)19-18(6-7-28-19)24-20(26)23-17-5-4-14(12-27-3)15(8-17)9-21/h4-5,8,10-11,13,18-19H,6-7,12H2,1-3H3,(H2,23,24,26)/t18-,19+/m0/s1
InChIKeyNWALVOCQZDNJHZ-RBUKOAKNSA-N
MW383.45 g/mol
LogP3.13
Rot. Bonds6

About 1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea

1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea (PubChem CID 164634737) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
PubChem CID164634737
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCOCc1ccc(NC(=O)N[C@H]2CCO[C@@H]2c2cnn(C(C)C)c2)cc1C#N
InChIInChI=1S/C20H25N5O3/c1-13(2)25-11-16(10-22-25)19-18(6-7-28-19)24-20(26)23-17-5-4-14(12-27-3)15(8-17)9-21/h4-5,8,10-11,13,18-19H,6-7,12H2,1-3H3,(H2,23,24,26)/t18-,19+/m0/s1
InChIKeyNWALVOCQZDNJHZ-RBUKOAKNSA-N
XLogP3.13
TPSA101.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea?
The IUPAC name of 1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea (CID 164634737) is 1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea is COCc1ccc(NC(=O)N[C@H]2CCO[C@@H]2c2cnn(C(C)C)c2)cc1C#N.
What is the InChIKey of 1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea?
The InChIKey is NWALVOCQZDNJHZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-13(2)25-11-16(10-22-25)19-18(6-7-28-19)24-20(26)23-17-5-4-14(12-27-3)15(8-17)9-21/h4-5,8,10-11,13,18-19H,6-7,12H2,1-3H3,(H2,23,24,26)/t18-,19+/m0/s1.
What are the key properties of 1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea?
1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea has a molecular weight of 383.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-(methoxymethyl)phenyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea is sourced from PubChem (CID 164634737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).