1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea

C22H28N4O4 — CID 58213382

IUPAC1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea
SMILESCOc1ccc(C#Cc2cc(NC(=O)NC[C@H](C)OCC3CC3)nn2C)cc1OC
InChIInChI=1S/C22H28N4O4/c1-15(30-14-17-5-6-17)13-23-22(27)24-21-12-18(26(2)25-21)9-7-16-8-10-19(28-3)20(11-16)29-4/h8,10-12,15,17H,5-6,13-14H2,1-4H3,(H2,23,24,25,27)/t15-/m0/s1
InChIKeyVMDHBZUKNODZLT-HNNXBMFYSA-N
MW412.49 g/mol
LogP2.77
Rot. Bonds8

About 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea

1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea (PubChem CID 58213382) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea
PubChem CID58213382
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea
SMILESCOc1ccc(C#Cc2cc(NC(=O)NC[C@H](C)OCC3CC3)nn2C)cc1OC
InChIInChI=1S/C22H28N4O4/c1-15(30-14-17-5-6-17)13-23-22(27)24-21-12-18(26(2)25-21)9-7-16-8-10-19(28-3)20(11-16)29-4/h8,10-12,15,17H,5-6,13-14H2,1-4H3,(H2,23,24,25,27)/t15-/m0/s1
InChIKeyVMDHBZUKNODZLT-HNNXBMFYSA-N
XLogP2.77
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea?
The IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea (CID 58213382) is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea is COc1ccc(C#Cc2cc(NC(=O)NC[C@H](C)OCC3CC3)nn2C)cc1OC.
What is the InChIKey of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea?
The InChIKey is VMDHBZUKNODZLT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15(30-14-17-5-6-17)13-23-22(27)24-21-12-18(26(2)25-21)9-7-16-8-10-19(28-3)20(11-16)29-4/h8,10-12,15,17H,5-6,13-14H2,1-4H3,(H2,23,24,25,27)/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea?
1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea has a molecular weight of 412.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea is sourced from PubChem (CID 58213382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).